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

• ChemBase编号: 444340
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nc2c(c1NCC(CO)(C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: OCC(CNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-13(26)24-8-6-15-16(10-24)22-17(14-5-4-7-20-9-14)23-18(15)21-11-19(2,3)12-25/h4-5,7,9,25H,6,8,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: YXMPOWPKOGSASR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.087978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1568024
• LogD (pH = 7.4): 1.1804378
• Log P: 1.180747
• 摩尔折射率: 112.0021 cm^3
• 极化性: 38.566772 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: -0.31
• LOG S: -2.84
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5