4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 444406
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(nc(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1nc(nc2c1CCCC2)N1CCCC1
• InChI: InChI=1S/C24H30N4O3/c1-30-20-13-16-9-12-28(15-17(16)14-21(20)31-2)23(29)22-18-7-3-4-8-19(18)25-24(26-22)27-10-5-6-11-27/h13-14H,3-12,15H2,1-2H3
• InChIKey: KRKIQKILIVRJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• 别名: 4-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7012525
• LogD (pH = 7.4): 3.7013931
• Log P: 3.7013948
• 摩尔折射率: 121.0447 cm^3
• 极化性: 45.07203 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.82
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2