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

• ChemBase编号: 707200
• 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]1[C@@H](O)CCCC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-13(26)25-10-8-15-17(12-25)23-19(14-5-4-9-21-11-14)24-20(15)22-16-6-2-3-7-18(16)27/h4-5,9,11,16,18,27H,2-3,6-8,10,12H2,1H3,(H,22,23,24)/t16-,18-/m0/s1
• InChIKey: ICHXGBFKZDNCID-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.589027
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4059136
• LogD (pH = 7.4): 1.4280767
• Log P: 1.4283663
• 摩尔折射率: 114.4608 cm^3
• 极化性: 39.680805 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: 0.33
• LOG S: -3.47
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3