N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)but-3-enamide

• ChemBase编号: 787048
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(nc(c(cn1)C(NC(=O)CC=C)C)C)N(C1CCCCC1)C
• Canonical SMILES: C=CCC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C18H28N4O/c1-5-9-17(23)20-13(2)16-12-19-18(21-14(16)3)22(4)15-10-7-6-8-11-15/h5,12-13,15H,1,6-11H2,2-4H3,(H,20,23)
• InChIKey: VIBNKHFMTAJTJT-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)but-3-enamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)but-3-enamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-3-butenamide

理论计算性质

JChem

• Acid pKa: 15.27637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9608107
• LogD (pH = 7.4): 2.9694018
• Log P: 2.9695127
• 摩尔折射率: 94.3106 cm^3
• 极化性: 35.61491 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6