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

• ChemBase编号: 566473
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nc(c(cn1)C(NC(=O)CN)C)C)N(C1CCCCC1)C
• Canonical SMILES: NCC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C16H27N5O/c1-11(19-15(22)9-17)14-10-18-16(20-12(14)2)21(3)13-7-5-4-6-8-13/h10-11,13H,4-9,17H2,1-3H3,(H,19,22)
• InChIKey: HHVAWSMQLQTIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)acetamide
• IUPAC传统名: 2-amino-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)acetamide
• 别名: 2-amino-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)acetamide

理论计算性质

JChem

• Log P: 1.2042663
• 摩尔折射率: 88.3983 cm^3
• 极化性: 33.702595 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.961484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2970388
• LogD (pH = 7.4): 0.394793

Provided by Chembridge

• Log P: 1.76
• LOG S: -2.93
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2