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

• ChemBase编号: 678800
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(nc(c(cn1)C(NC(=O)CN(C)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: CN(CC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C)C
• InChI: InChI=1S/C18H31N5O/c1-13(20-17(24)12-22(3)4)16-11-19-18(21-14(16)2)23(5)15-9-7-6-8-10-15/h11,13,15H,6-10,12H2,1-5H3,(H,20,24)
• InChIKey: MKFAFKNXUGMJHY-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-(dimethylamino)acetamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(dimethylamino)acetamide
• 别名: N~1~-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.050209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.018948855
• LogD (pH = 7.4): 1.6652391
• Log P: 2.0198946
• 摩尔折射率: 98.4676 cm^3
• 极化性: 37.38362 Å^3
• 极化表面积: 61.36 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: 2.46
• LOG S: -3.32
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5