(4aS,8aS)-2-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-decahydroisoquinoline

• ChemBase编号: 708406
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2c(CN(C(=O)c3cnccc3)CC2)ncn1)N1C[C@@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2N1CC[C@H]2[C@@H](C1)CCCC2
• InChI: InChI=1S/C22H27N5O/c28-22(17-6-3-9-23-12-17)27-11-8-19-20(14-27)24-15-25-21(19)26-10-7-16-4-1-2-5-18(16)13-26/h3,6,9,12,15-16,18H,1-2,4-5,7-8,10-11,13-14H2/t16-,18+/m0/s1
• InChIKey: PPJSRIKDSGMEAE-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-decahydroisoquinoline
• IUPAC传统名: (4aS,8aS)-2-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-octahydro-1H-isoquinoline
• 别名: 4-[(4aS*,8aS*)-octahydroisoquinolin-2(1H)-yl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5828955
• LogD (pH = 7.4): 2.6058614
• Log P: 2.60616
• 摩尔折射率: 110.1413 cm^3
• 极化性: 41.111763 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.72
• LOG S: -3.42
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2