6-methoxy-2-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 745351
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(N2Cc3c(cc(cc3)OC)CC2)c2c(ncn1)CNCC2
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)c1ncnc2c1CCNC2
• InChI: InChI=1S/C17H20N4O/c1-22-14-3-2-13-10-21(7-5-12(13)8-14)17-15-4-6-18-9-16(15)19-11-20-17/h2-3,8,11,18H,4-7,9-10H2,1H3
• InChIKey: PUTJCIPDDGGGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6-methoxy-2-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 4-(6-methoxy-3,4-dihydroisoquinolin-2(1H)-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): -0.24246986
• LogD (pH = 7.4): 1.4727398
• Log P: 2.0386364
• 摩尔折射率: 87.8852 cm^3
• 极化性: 32.73996 Å^3
• 极化表面积: 50.28 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: 1.09
• LOG S: -1.28
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2