N-[2-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase编号: 402219
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C21H19N5O3/c1-25-19(27)8-7-18(24-25)21(29)26-11-9-14-5-6-16(12-15(14)13-26)23-20(28)17-4-2-3-10-22-17/h2-8,10,12H,9,11,13H2,1H3,(H,23,28)
• InChIKey: XIMWKBJYEDJFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(1-methyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• 别名: N-{2-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.674945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5512023
• LogD (pH = 7.4): 1.5512042
• Log P: 1.5512065
• 摩尔折射率: 109.6714 cm^3
• 极化性: 40.08284 Å^3
• 极化表面积: 94.97 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: 0.53
• LOG S: -5.69
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3