6-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 436875
• 分子式: C14H19N9O2S
• 平均质量: 377.42476
• 单一同位素质量: 377.13824189
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCCSc1nnnn1C)C
• InChI: InChI=1S/C14H19N9O2S/c1-7-9(11(19-13(25)18-7)10-8(2)16-6-17-10)12(24)15-4-5-26-14-20-21-22-23(14)3/h6,11H,4-5H2,1-3H3,(H,15,24)(H,16,17)(H2,18,19,25)
• InChIKey: PXDCWIPXNLHTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-(5-methyl-3H-imidazol-4-yl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-4-(4-methyl-1H-imidazol-5-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.300503
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.6331663
• LogD (pH = 7.4): -1.9496405
• Log P: -1.9121298
• 摩尔折射率: 110.0599 cm^3
• 极化性: 35.880257 Å^3
• 极化表面积: 142.51 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: 4
• Log P: -0.53
• LOG S: -2.81
• 极化表面积: 142.51 Å^2
• 可自由旋转的化学键: 6