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

• ChemBase编号: 712773
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)N(Cc1ncc[nH]1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(Cc1ncc[nH]1)C)c1ccncc1
• InChI: InChI=1S/C19H21N7O/c1-13(27)26-10-5-15-16(11-26)23-18(14-3-6-20-7-4-14)24-19(15)25(2)12-17-21-8-9-22-17/h3-4,6-9H,5,10-12H2,1-2H3,(H,21,22)
• InChIKey: KGGGDJDENTUDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1H-imidazol-2-ylmethyl)(methyl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.608431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48214358
• LogD (pH = 7.4): 1.1398478
• Log P: 1.1654305
• 摩尔折射率: 113.2143 cm^3
• 极化性: 38.82914 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.88
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4