2-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 664276
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N1Cc2c(CC1)cccc2
• Canonical SMILES: n1ccc(cc1)c1nc2CNCCc2c(n1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21N5/c1-2-4-17-14-26(12-8-15(17)3-1)21-18-7-11-23-13-19(18)24-20(25-21)16-5-9-22-10-6-16/h1-6,9-10,23H,7-8,11-14H2
• InChIKey: OQFPEZQQAFYSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-yl)-2-pyridin-4-yl-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: 1
• LogD (pH = 5.5): 0.91541004
• LogD (pH = 7.4): 2.6733193
• Log P: 3.4658256
• 摩尔折射率: 114.6762 cm^3
• 极化性: 39.62747 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 1.75
• LOG S: -2.19
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2