N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 669352
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cc(nn1C)CC(C)C)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)6-13-7-14(22(5)20-13)15(23)21(4)10-12-8-18-16(17-3)19-9-12/h7-9,11H,6,10H2,1-5H3,(H,17,18,19)
• InChIKey: LEMIKFMAJPQAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1333762
• LogD (pH = 7.4): 1.1350981
• Log P: 1.1351202
• 摩尔折射率: 103.4954 cm^3
• 极化性: 33.50653 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.79
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6