6,7-dimethoxy-1-methyl-2-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 781941
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2C(c3c(cc(c(c3)OC)OC)CC2)C)n2c(nc1C)nccc2
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H22N4O3/c1-12-18(24-8-5-7-21-20(24)22-12)19(25)23-9-6-14-10-16(26-3)17(27-4)11-15(14)13(23)2/h5,7-8,10-11,13H,6,9H2,1-4H3
• InChIKey: OYHVXTNABNGRBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-methyl-2-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-1-methyl-2-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-1-methyl-2-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0221779
• LogD (pH = 7.4): 1.0222518
• Log P: 1.0222527
• 摩尔折射率: 103.3978 cm^3
• 极化性: 38.29393 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3