5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase编号: 752518
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C19H22N4O2/c24-18-15(11-21-17(22-18)16-7-3-4-9-20-16)19(25)23-10-8-13-5-1-2-6-14(13)12-23/h3-4,7,9,11,13-14H,1-2,5-6,8,10,12H2,(H,21,22,24)/t13-,14-/m0/s1
• InChIKey: ISBFGJMVZBQJDU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• 别名: 5-[(4aS*,8aR*)-octahydroisoquinolin-2(1H)-ylcarbonyl]-2-pyridin-2-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.612954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6513317
• LogD (pH = 7.4): 3.6511085
• Log P: 3.6513674
• 摩尔折射率: 105.3327 cm^3
• 极化性: 36.491768 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.38
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2