2-(3-methyl-4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 848924
• Molecular Formular: C20H29N7O2
• Molecular Mass: 399.48996
• Monoisotopic Mass: 399.2382732
• SMILES: c1(c2c(nc(n1)NC)CCN(Cc1c(nn(c1)CCO)C)C2)C(=O)N1CCCC1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N7O2/c1-14-15(12-27(24-14)9-10-28)11-25-8-5-17-16(13-25)18(23-20(21-2)22-17)19(29)26-6-3-4-7-26/h12,28H,3-11,13H2,1-2H3,(H,21,22,23)
• InChIKey: IRPVVCUYWBNGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-methyl-4-{[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]methyl}pyrazol-1-yl)ethanol
• Synonyms: 2-(3-methyl-4-{[2-(methylamino)-4-(pyrrolidin-1-ylcarbonyl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]methyl}-1H-pyrazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314832
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0339859
• LogD (pH = 7.4): -0.14363146
• Log P: -0.10435015
• Molar Refractivity: 124.5772 cm^3
• Polarizability: 41.504128 Å^3
• Polar Surface Area: 99.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.06
• LOG S: -1.66
• Polar Surface Area: 99.41 Å^2
• Rotatable Bonds: 6