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

• ChemBase编号: 771185
• 分子式: C15H20N6OS2
• 平均质量: 364.4889
• 单一同位素质量: 364.11400129
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cnc(nc1)N1CCCC1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C15H20N6OS2/c1-11-19-20-15(24-11)23-8-4-5-16-13(22)12-9-17-14(18-10-12)21-6-2-3-7-21/h9-10H,2-8H2,1H3,(H,16,22)
• InChIKey: QAXNAARWYXMMRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.706844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2851001
• LogD (pH = 7.4): 1.2851589
• Log P: 1.2851598
• 摩尔折射率: 99.6207 cm^3
• 极化性: 36.105022 Å^3
• 极化表面积: 83.9 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: 2.39
• LOG S: -3.9
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7