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

• ChemBase编号: 852221
• 分子式: C15H14N6OS
• 平均质量: 326.37626
• 单一同位素质量: 326.0949801
• SMILES: n1nc(sc1CNC(=O)c1cnc(nc1)c1cnccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C15H14N6OS/c1-2-12-20-21-13(23-12)9-19-15(22)11-7-17-14(18-8-11)10-4-3-5-16-6-10/h3-8H,2,9H2,1H3,(H,19,22)
• InChIKey: XVCFDNQMUWBEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.754267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4474306
• LogD (pH = 7.4): 0.45564476
• Log P: 0.4557525
• 摩尔折射率: 98.29 cm^3
• 极化性: 32.74802 Å^3
• 极化表面积: 93.55 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.9
• 极化表面积: 93.55 Å^2