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

• ChemBase编号: 606068
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(c(cn1)C(NC(=O)CNC(=O)C)C)C)N(C1CCCCC1)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N(C1CCCCC1)C)C)CNC(=O)C
• InChI: InChI=1S/C18H29N5O2/c1-12(21-17(25)11-19-14(3)24)16-10-20-18(22-13(16)2)23(4)15-8-6-5-7-9-15/h10,12,15H,5-9,11H2,1-4H3,(H,19,24)(H,21,25)
• InChIKey: QYODUYRADCUXCN-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-acetamidoacetamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-acetamidoacetamide
• 别名: N~2~-acetyl-N~1~-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 12.464947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.014411
• LogD (pH = 7.4): 1.0229988
• Log P: 1.0231129
• 摩尔折射率: 97.8421 cm^3
• 极化性: 37.08578 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.48
• LOG S: -3.71
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6