N-[(5-methoxy-1H-indol-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 523951
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12n(c(cc(n1)C(=O)NCc1[nH]c3c(c1)cc(cc3)OC)C(C)C)ncn2
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C19H20N6O2/c1-11(2)17-8-16(24-19-21-10-22-25(17)19)18(26)20-9-13-6-12-7-14(27-3)4-5-15(12)23-13/h4-8,10-11,23H,9H2,1-3H3,(H,20,26)
• InChIKey: NLPXNIBTHADZFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.978802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3453403
• LogD (pH = 7.4): 2.3453407
• Log P: 2.3453407
• 摩尔折射率: 113.3931 cm^3
• 极化性: 38.956215 Å^3
• 极化表面积: 97.2 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: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -4.37
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5