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

• ChemBase编号: 387599
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cnc(nc1)c1cnccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cnc(nc2)c2cccnc2)nnc1C
• InChI: InChI=1S/C17H19N7OS/c1-3-24-12(2)22-23-17(24)26-8-7-19-16(25)14-10-20-15(21-11-14)13-5-4-6-18-9-13/h4-6,9-11H,3,7-8H2,1-2H3,(H,19,25)
• InChIKey: PGHMYYQOIRTRHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.088356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60401154
• LogD (pH = 7.4): 0.6126723
• Log P: 0.6127848
• 摩尔折射率: 113.733 cm^3
• 极化性: 38.42387 Å^3
• 极化表面积: 98.48 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: 1.18
• LOG S: -2.9
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 7