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

• ChemBase编号: 331838
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1Cc2c(CC1)cccc2
• Canonical SMILES: c1ccc(cn1)c1nc2CNCCc2c(n1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21N5/c1-2-5-17-14-26(11-8-15(17)4-1)21-18-7-10-23-13-19(18)24-20(25-21)16-6-3-9-22-12-16/h1-6,9,12,23H,7-8,10-11,13-14H2
• InChIKey: NRQINSYYWALANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[2-(pyridin-3-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-3-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): 0.9150808
• LogD (pH = 7.4): 2.6784341
• Log P: 3.4658256
• 摩尔折射率: 114.6762 cm^3
• 极化性: 39.629356 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: 1.94
• LOG S: -2.35
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2