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

• ChemBase编号: 340986
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-13(26)25-10-8-17-18(12-25)23-19(14-3-2-9-21-11-14)24-20(17)22-15-4-6-16(27)7-5-15/h2-3,9,11,15-16,27H,4-8,10,12H2,1H3,(H,22,23,24)/t15-,16-
• InChIKey: JVJXFKQSWRFFQT-WKILWMFISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1132847
• LogD (pH = 7.4): 1.1361877
• Log P: 1.136487
• 摩尔折射率: 114.7688 cm^3
• 极化性: 39.68086 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.4
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3