2-(dimethylamino)-4-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 403023
• 分子式: C12H18N8OS
• 平均质量: 322.38932
• 单一同位素质量: 322.13242824
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C12H18N8OS/c1-8-9(7-14-11(15-8)19(2)3)10(21)13-5-6-22-12-16-17-18-20(12)4/h7H,5-6H2,1-4H3,(H,13,21)
• InChIKey: XXQOMEHTEWGLEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.092705
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2752258
• LogD (pH = 7.4): 0.27620775
• Log P: 0.27622035
• 摩尔折射率: 99.6645 cm^3
• 极化性: 31.251585 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: 1.05
• LOG S: -2.45
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6