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

• ChemBase编号: 595822
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC(O)CC
• Canonical SMILES: CCC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)O
• InChI: InChI=1S/C18H23N5O2/c1-3-14(25)10-20-18-15-6-9-23(12(2)24)11-16(15)21-17(22-18)13-4-7-19-8-5-13/h4-5,7-8,14,25H,3,6,9-11H2,1-2H3,(H,20,21,22)
• InChIKey: FAVSSSIAKJAKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxybutyl)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-[(2-hydroxybutyl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 1-[(7-acetyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.89015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9650425
• LogD (pH = 7.4): 0.9947064
• Log P: 0.9950971
• 摩尔折射率: 107.3202 cm^3
• 极化性: 36.72548 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.94
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5