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

• ChemBase编号: 565401
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(c(snn1)CNC(=O)c1cnc(nc1)c1ccncc1)C(C)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H16N6OS/c1-10(2)14-13(24-22-21-14)9-20-16(23)12-7-18-15(19-8-12)11-3-5-17-6-4-11/h3-8,10H,9H2,1-2H3,(H,20,23)
• InChIKey: ZMBJVHPVMSYBAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.844577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7816142
• LogD (pH = 7.4): 1.7835418
• Log P: 1.7835678
• 摩尔折射率: 102.4392 cm^3
• 极化性: 34.591015 Å^3
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.12
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 5