2-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 697001
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C19H24N4O3/c1-12-14-9-17(26-3)16(25-2)8-13(14)4-6-23(12)19(24)15-11-22-7-5-20-10-18(22)21-15/h8-9,11-12,20H,4-7,10H2,1-3H3
• InChIKey: CYCAPYDKWOXQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-1-methyl-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.021355784
• LogD (pH = 7.4): 1.0270603
• Log P: 1.0878791
• 摩尔折射率: 98.2827 cm^3
• 极化性: 37.503616 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 0.28
• LOG S: -3.35
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3