2-cyclopropyl-4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-5-carboxamide

• ChemBase编号: 673121
• 分子式: C15H19N5OS2
• 平均质量: 349.47426
• 单一同位素质量: 349.10310225
• SMILES: s1c(nnc1C)SCCCNC(=O)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C15H19N5OS2/c1-9-12(8-17-13(18-9)11-4-5-11)14(21)16-6-3-7-22-15-20-19-10(2)23-15/h8,11H,3-7H2,1-2H3,(H,16,21)
• InChIKey: VYGMLONTPYRKBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3192667
• LogD (pH = 7.4): 1.3193643
• Log P: 1.3193659
• 摩尔折射率: 94.3202 cm^3
• 极化性: 34.79825 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.16
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 7