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

• ChemBase编号: 403634
• 分子式: C16H16N6OS2
• 平均质量: 372.46784
• 单一同位素质量: 372.08270116
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C16H16N6OS2/c1-11-21-22-16(25-11)24-8-2-5-18-15(23)13-9-19-14(20-10-13)12-3-6-17-7-4-12/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,18,23)
• InChIKey: PWANWDKYHZYAKC-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-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.143551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0110558
• LogD (pH = 7.4): 1.012988
• Log P: 1.0130134
• 摩尔折射率: 110.9593 cm^3
• 极化性: 37.663548 Å^3
• 极化表面积: 93.55 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.1
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 7