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

• ChemBase编号: 387171
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(c(cn1)C(NC(=O)c1c(occ1)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NC(=O)c1ccoc1C
• InChI: InChI=1S/C20H28N4O2/c1-13(22-19(25)17-10-11-26-15(17)3)18-12-21-20(23-14(18)2)24(4)16-8-6-5-7-9-16/h10-13,16H,5-9H2,1-4H3,(H,22,25)
• InChIKey: KPFJCRLHVOMYKV-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-methylfuran-3-carboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-methylfuran-3-carboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.533089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.313677
• LogD (pH = 7.4): 3.3222666
• Log P: 3.3223774
• 摩尔折射率: 103.3722 cm^3
• 极化性: 38.35387 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.82
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5