N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 838207
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n1c(nn2c1nccc2)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H16N6O/c1-10-11(2)20-14-5-4-12(8-13(10)14)9-19-16(24)15-21-17-18-6-3-7-23(17)22-15/h3-8,20H,9H2,1-2H3,(H,19,24)
• InChIKey: KYBCKODFWATGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.762291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6030502
• LogD (pH = 7.4): 2.6030486
• Log P: 2.6030502
• 摩尔折射率: 103.1309 cm^3
• 极化性: 34.52016 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -4.04
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 3