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

• ChemBase编号: 429877
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: n1c(n(nc1)C)CCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1ncnn1C
• InChI: InChI=1S/C15H15N7O/c1-22-13(20-10-21-22)4-6-17-15(23)12-8-18-14(19-9-12)11-3-2-5-16-7-11/h2-3,5,7-10H,4,6H2,1H3,(H,17,23)
• InChIKey: HBBODURORVRMSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0938635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13115603
• LogD (pH = 7.4): -0.122840114
• Log P: -0.12273204
• 摩尔折射率: 106.6681 cm^3
• 极化性: 31.743298 Å^3
• 极化表面积: 98.48 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: -0.64
• LOG S: -2.22
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5