4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase编号: 731333
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(Nc1nnc(cc1)C)c1ccc(CN(C(c2ncncc2)C)C)cc1
• Canonical SMILES: Cc1ccc(nn1)NC(=O)c1ccc(cc1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C20H22N6O/c1-14-4-9-19(25-24-14)23-20(27)17-7-5-16(6-8-17)12-26(3)15(2)18-10-11-21-13-22-18/h4-11,13,15H,12H2,1-3H3,(H,23,25,27)
• InChIKey: KGISJDUPDAQOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC传统名: 4-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide
• 别名: N-(6-methylpyridazin-3-yl)-4-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.170318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6580826
• LogD (pH = 7.4): 1.8868126
• Log P: 1.9861116
• 摩尔折射率: 107.9942 cm^3
• 极化性: 39.609875 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.67
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6