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

• ChemBase编号: 500773
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12n(c(cc(n1)C(=O)N(CCn1c(cc3c1cccc3)C)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H24N6O/c1-14(2)19-12-17(24-21-22-13-23-27(19)21)20(28)25(4)9-10-26-15(3)11-16-7-5-6-8-18(16)26/h5-8,11-14H,9-10H2,1-4H3
• InChIKey: OFMCNSGTUNNUIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3071716
• LogD (pH = 7.4): 3.307172
• Log P: 3.307172
• 摩尔折射率: 121.4719 cm^3
• 极化性: 41.88541 Å^3
• 极化表面积: 68.32 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.95
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5