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

• ChemBase编号: 349489
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nn(cc1)CC)C(=O)NC(c1c(nc(nc1)N(C1CCCCC1)C)C)C
• Canonical SMILES: CCn1ccc(n1)C(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C20H30N6O/c1-5-26-12-11-18(24-26)19(27)22-14(2)17-13-21-20(23-15(17)3)25(4)16-9-7-6-8-10-16/h11-14,16H,5-10H2,1-4H3,(H,22,27)
• InChIKey: PFOLMMSOCVEDSX-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)-1-ethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-1-ethylpyrazole-3-carboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-1-ethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.217923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1443875
• LogD (pH = 7.4): 3.1529782
• Log P: 3.1530888
• 摩尔折射率: 118.9891 cm^3
• 极化性: 40.138485 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: 2.95
• LOG S: -4.42
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6