N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 409004
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nc(c(cn1)C(NC(=O)Cn1nccc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N(C1CCCCC1)C)C)Cn1cccn1
• InChI: InChI=1S/C19H28N6O/c1-14(22-18(26)13-25-11-7-10-21-25)17-12-20-19(23-15(17)2)24(3)16-8-5-4-6-9-16/h7,10-12,14,16H,4-6,8-9,13H2,1-3H3,(H,22,26)
• InChIKey: PSTAVSHBSZLEPS-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)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(pyrazol-1-yl)acetamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.505321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2220168
• LogD (pH = 7.4): 2.2307186
• Log P: 2.230831
• 摩尔折射率: 113.4409 cm^3
• 极化性: 38.583324 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6