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

• ChemBase编号: 612955
• 分子式: C15H14N6OS
• 平均质量: 326.37626
• 单一同位素质量: 326.0949801
• SMILES: n1nc(sc1CCNC(=O)c1cnc(nc1)c1ccncc1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C15H14N6OS/c1-10-20-21-13(23-10)4-7-17-15(22)12-8-18-14(19-9-12)11-2-5-16-6-3-11/h2-3,5-6,8-9H,4,7H2,1H3,(H,17,22)
• InChIKey: YOGQHETZVRAXKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.13818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.00439493
• LogD (pH = 7.4): -0.0024625182
• Log P: -0.0024370786
• 摩尔折射率: 98.3625 cm^3
• 极化性: 32.74593 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: -0.18
• LOG S: -2.74
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 5