N'-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-N,N-dimethylbutanediamide

• ChemBase编号: 780201
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nc(c(cn1)C(NC(=O)CCC(=O)N(C)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N(C1CCCCC1)C)C)CCC(=O)N(C)C
• InChI: InChI=1S/C20H33N5O2/c1-14(22-18(26)11-12-19(27)24(3)4)17-13-21-20(23-15(17)2)25(5)16-9-7-6-8-10-16/h13-14,16H,6-12H2,1-5H3,(H,22,26)
• InChIKey: BRIZVTGBKOWEJU-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)-N,N-dimethylbutanediamide
• IUPAC传统名: N'-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-N,N-dimethylsuccinamide
• 别名: N'-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)-N,N-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.303724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5849664
• LogD (pH = 7.4): 1.5935577
• Log P: 1.5936683
• 摩尔折射率: 107.5475 cm^3
• 极化性: 40.76038 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.39
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7