N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 327994
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nc(c(cn1)C(NC(=O)Cn1nnnc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N(C1CCCCC1)C)C)Cn1cnnn1
• InChI: InChI=1S/C17H26N8O/c1-12(20-16(26)10-25-11-19-22-23-25)15-9-18-17(21-13(15)2)24(3)14-7-5-4-6-8-14/h9,11-12,14H,4-8,10H2,1-3H3,(H,20,26)
• InChIKey: NCWFMLNEABELPV-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-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.312986
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1737349
• LogD (pH = 7.4): 1.1823256
• Log P: 1.1824368
• 摩尔折射率: 112.0141 cm^3
• 极化性: 36.882954 Å^3
• 极化表面积: 101.72 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.43
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6