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

• ChemBase编号: 834405
• 分子式: C12H15N7O2S
• 平均质量: 321.3582
• 单一同位素质量: 321.10079376
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCSc1nnnn1C
• InChI: InChI=1S/C12H15N7O2S/c1-19-12(16-17-18-19)22-5-4-13-10(20)8-6-14-9(7-2-3-7)15-11(8)21/h6-7H,2-5H2,1H3,(H,13,20)(H,14,15,21)
• InChIKey: VXMBBOVCXPUZRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.898125
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5031171
• LogD (pH = 7.4): 1.5029868
• Log P: 1.5031208
• 摩尔折射率: 95.0164 cm^3
• 极化性: 30.047607 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.96
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6