N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 560394
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(C(=O)NCCNc2nc(nc(c2)C)CCCC)ccc(=O)n1C
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2ccc(=O)n(n2)C)cc(n1)C
• InChI: InChI=1S/C17H24N6O2/c1-4-5-6-14-20-12(2)11-15(21-14)18-9-10-19-17(25)13-7-8-16(24)23(3)22-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,25)(H,18,20,21)
• InChIKey: CRTDRCKNGJOSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.519935
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22947465
• LogD (pH = 7.4): 1.4962875
• Log P: 1.6167822
• 摩尔折射率: 98.1533 cm^3
• 极化性: 35.670696 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.64
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8