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

• ChemBase编号: 837933
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1c(nn2c1nccc2)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C17H18N6O/c1-22-11-13-6-3-2-5-12(13)9-14(22)10-19-16(24)15-20-17-18-7-4-8-23(17)21-15/h2-8,14H,9-11H2,1H3,(H,19,24)
• InChIKey: GEBJMTQXJUNWBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.76501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19032986
• LogD (pH = 7.4): 1.697612
• Log P: 1.9209847
• 摩尔折射率: 102.8524 cm^3
• 极化性: 33.967037 Å^3
• 极化表面积: 75.42 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.33
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3