1-{4-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase ID: 453920
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C19H26N6O2/c1-14-21-17-11-25(15(2)26)7-3-16(17)18(22-14)24-8-4-19(27,5-9-24)12-23-10-6-20-13-23/h6,10,13,27H,3-5,7-9,11-12H2,1-2H3
• InChIKey: JNDNWTCURQMMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• Synonyms: 1-(7-acetyl-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251738
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0110492
• LogD (pH = 7.4): -0.26494977
• Log P: -0.18941016
• Molar Refractivity: 103.2445 cm^3
• Polarizability: 38.427444 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.88
• LOG S: -2.46
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 3