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

• ChemBase编号: 386831
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1nc(nc3c1CCNC3)c1ccccn1)cccc2
• InChI: InChI=1S/C21H21N5O/c27-18-11-13-5-1-2-6-14(13)19(18)25-20-15-8-10-22-12-17(15)24-21(26-20)16-7-3-4-9-23-16/h1-7,9,18-19,22,27H,8,10-12H2,(H,24,25,26)/t18-,19+/m0/s1
• InChIKey: MAJUIRZDBKMUHK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354394
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.10680347
• LogD (pH = 7.4): 1.8615445
• Log P: 2.6366231
• 摩尔折射率: 115.7021 cm^3
• 极化性: 40.23382 Å^3
• 极化表面积: 82.96 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: 3
• Log P: 1.55
• LOG S: -2.13
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 3