N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-ethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 474613
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1([nH]nc(c1)CC)C(=O)NC(c1c(nc(nc1)N(C1CCCCC1)C)C)C
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C20H30N6O/c1-5-15-11-18(25-24-15)19(27)22-13(2)17-12-21-20(23-14(17)3)26(4)16-9-7-6-8-10-16/h11-13,16H,5-10H2,1-4H3,(H,22,27)(H,24,25)
• InChIKey: PBZCWXZDVNAHKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.806044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0298083
• LogD (pH = 7.4): 3.0368893
• Log P: 3.0386617
• 摩尔折射率: 108.4924 cm^3
• 极化性: 40.136375 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 3.23
• LOG S: -4.66
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6