N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 525388
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(c(cc(n1)C(=O)N(CC1N(Cc3c(C1)cccc3)C)C)C(C)C)ncn2
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)C
• InChI: InChI=1S/C21H26N6O/c1-14(2)19-10-18(24-21-22-13-23-27(19)21)20(28)26(4)12-17-9-15-7-5-6-8-16(15)11-25(17)3/h5-8,10,13-14,17H,9,11-12H2,1-4H3
• InChIKey: FRSRRKNKFBROBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8420716
• LogD (pH = 7.4): 2.476364
• Log P: 2.826225
• 摩尔折射率: 121.8615 cm^3
• 极化性: 41.241035 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.97
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4