(4aS,8aS)-2-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-decahydroisoquinolin-4a-ol

• ChemBase编号: 575348
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)c1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C21H27N5O/c27-21-8-3-1-5-15(21)14-26(12-9-21)20-16-7-11-22-13-18(16)24-19(25-20)17-6-2-4-10-23-17/h2,4,6,10,15,22,27H,1,3,5,7-9,11-14H2/t15-,21-/m0/s1
• InChIKey: JPXHOZIWKUWMLF-BTYIYWSLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.470352
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.010922027
• LogD (pH = 7.4): 1.7437375
• Log P: 2.5160384
• 摩尔折射率: 116.4837 cm^3
• 极化性: 41.039085 Å^3
• 极化表面积: 74.17 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: 2
• Log P: 1.19
• LOG S: -1.87
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 2