N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 608344
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c12n(c(cc(n1)C(=O)NCc1c(n3cncc3)nccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H18N8O/c1-12(2)15-8-14(24-18-22-10-23-26(15)18)17(27)21-9-13-4-3-5-20-16(13)25-7-6-19-11-25/h3-8,10-12H,9H2,1-2H3,(H,21,27)
• InChIKey: SCNYWRMVIUBSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.826908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1731789
• LogD (pH = 7.4): 1.6003281
• Log P: 1.6241986
• 摩尔折射率: 122.0709 cm^3
• 极化性: 36.79435 Å^3
• 极化表面积: 102.89 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: 0.07
• LOG S: -3.21
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 5