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

• ChemBase编号: 354396
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1nc3CNCCc3c(=O)[nH]1)cccc2
• InChI: InChI=1S/C16H18N4O2/c21-13-7-9-3-1-2-4-10(9)14(13)19-16-18-12-8-17-6-5-11(12)15(22)20-16/h1-4,13-14,17,21H,5-8H2,(H2,18,19,20,22)/t13-,14+/m0/s1
• InChIKey: CSZWUJSTBMFBSD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.095181
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.5467815
• LogD (pH = 7.4): -0.83101285
• Log P: -0.22846672
• 摩尔折射率: 82.8984 cm^3
• 极化性: 31.460548 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.53
• LOG S: -2.24
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 2