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

• ChemBase编号: 537689
• 分子式: C15H18N8O2S
• 平均质量: 374.42082
• 单一同位素质量: 374.12734286
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCCSc1nnnn1C)C
• InChI: InChI=1S/C15H18N8O2S/c1-9-11(12(19-14(25)18-9)10-4-3-5-16-8-10)13(24)17-6-7-26-15-20-21-22-23(15)2/h3-5,8,12H,6-7H2,1-2H3,(H,17,24)(H2,18,19,25)
• InChIKey: MMIRZFMPHQNIGP-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}-2-oxo-4-(pyridin-3-yl)-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}-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.404552
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1265997
• LogD (pH = 7.4): -1.063589
• Log P: -1.0627035
• 摩尔折射率: 110.4792 cm^3
• 极化性: 36.34745 Å^3
• 极化表面积: 126.72 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: 3
• Log P: -0.1
• LOG S: -1.85
• 极化表面积: 126.72 Å^2
• 可自由旋转的化学键: 6