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

• ChemBase编号: 616020
• 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)NC(CN1Cc3c(CC1)cccc3)C)C(C)C)ncn2
• Canonical SMILES: CC(NC(=O)c1cc(C(C)C)n2c(n1)ncn2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N6O/c1-14(2)19-10-18(25-21-22-13-23-27(19)21)20(28)24-15(3)11-26-9-8-16-6-4-5-7-17(16)12-26/h4-7,10,13-15H,8-9,11-12H2,1-3H3,(H,24,28)
• InChIKey: WSPMVJSVMDGYDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8082558
• LogD (pH = 7.4): 2.5043218
• Log P: 2.959357
• 摩尔折射率: 121.7134 cm^3
• 极化性: 41.165558 Å^3
• 极化表面积: 75.42 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: 1
• Log P: 1.73
• LOG S: -3.44
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5