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

• ChemBase ID: 409102
• Molecular Formular: C21H31N7O
• Molecular Mass: 397.51714
• Monoisotopic Mass: 397.25900865
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1n[nH]c(c1)CC(C)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C21H31N7O/c1-14(2)10-15-11-16(26-25-15)12-27-9-6-18-17(13-27)19(24-21(22-3)23-18)20(29)28-7-4-5-8-28/h11,14H,4-10,12-13H2,1-3H3,(H,25,26)(H,22,23,24)
• InChIKey: MPDHBTKPACFIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: 6-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34608
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6069245
• LogD (pH = 7.4): 1.8614135
• Log P: 1.865849
• Molar Refractivity: 116.7785 cm^3
• Polarizability: 42.77756 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -3.51
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6