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

• ChemBase编号: 657375
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N[C@@H]1[C@H](O)CCC1
• Canonical SMILES: O[C@@H]1CCC[C@@H]1Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C19H23N5O2/c1-12(25)24-9-7-14-16(11-24)22-18(13-4-3-8-20-10-13)23-19(14)21-15-5-2-6-17(15)26/h3-4,8,10,15,17,26H,2,5-7,9,11H2,1H3,(H,21,22,23)/t15-,17+/m0/s1
• InChIKey: DXULBWRCHKJOLJ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.588944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.98567146
• LogD (pH = 7.4): 1.0078375
• Log P: 1.0081271
• 摩尔折射率: 109.8598 cm^3
• 极化性: 37.84155 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: -0.23
• LOG S: -2.89
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3