1-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 434078
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: N1=C(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O2/c1-25(13-10-16-7-3-4-11-21-16)19-15(6-5-12-22-19)14-23-20(28)17-8-9-18(27)26(2)24-17/h3-7,11-12H,8-10,13-14H2,1-2H3,(H,23,28)
• InChIKey: DRYDSUXRSIXSLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: 1-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492871
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24744353
• LogD (pH = 7.4): 1.1818842
• Log P: 1.2122915
• 摩尔折射率: 106.6086 cm^3
• 极化性: 40.03271 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.44
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 7