3-cyclohexyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 486343
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(C(=O)N(Cc2cnc(nc2)NC)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C17H24N6O/c1-18-17-19-8-12(9-20-17)11-23(2)16(24)14-10-21-22-15(14)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: SDLYRTDMAZKHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.194099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7710515
• LogD (pH = 7.4): 1.77273
• Log P: 1.7728215
• 摩尔折射率: 95.8276 cm^3
• 极化性: 34.699074 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.66
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5