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

• ChemBase编号: 670306
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)ccc(=O)n1C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc(=O)n(n1)C)CCc1ccccn1
• InChI: InChI=1S/C20H22N6O2/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/h3-9,11-12H,10,13-14H2,1-2H3,(H,23,28)
• InChIKey: QBPKFZMQAQUIFJ-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-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.517039
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3728463
• LogD (pH = 7.4): 1.3072861
• Log P: 1.3376935
• 摩尔折射率: 107.6786 cm^3
• 极化性: 39.788166 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: 0.42
• LOG S: -4.52
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7