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

• ChemBase编号: 788865
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc(c(cn1)C(NC(=O)CCC=C)C)C)N(C1CCCCC1)C
• Canonical SMILES: C=CCCC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C19H30N4O/c1-5-6-12-18(24)21-14(2)17-13-20-19(22-15(17)3)23(4)16-10-8-7-9-11-16/h5,13-14,16H,1,6-12H2,2-4H3,(H,21,24)
• InChIKey: FKAHEQMAMJORIB-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)pent-4-enamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)pent-4-enamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.388557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4053793
• LogD (pH = 7.4): 3.4139705
• Log P: 3.4140813
• 摩尔折射率: 98.9116 cm^3
• 极化性: 37.456997 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.28
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7