3-cyclohexyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 506443
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H24N6O2/c1-11-9-14(24)22-17(21-11)19-8-7-18-16(25)13-10-20-23-15(13)12-5-3-2-4-6-12/h9-10,12H,2-8H2,1H3,(H,18,25)(H,20,23)(H2,19,21,22,24)
• InChIKey: WYMDITICAQOVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.077251
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.0992126
• LogD (pH = 7.4): 1.1109585
• Log P: 1.1193129
• 摩尔折射率: 96.2874 cm^3
• 极化性: 35.258854 Å^3
• 极化表面积: 111.27 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: 4
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 6