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

• ChemBase编号: 495355
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NC(CN1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: CC(NC(=O)c1cc(C)n2c(n1)cc(n2)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N5O/c1-14-10-20-23-19(11-16(3)26(20)24-14)21(27)22-15(2)12-25-9-8-17-6-4-5-7-18(17)13-25/h4-7,10-11,15H,8-9,12-13H2,1-3H3,(H,22,27)
• InChIKey: PGGKYMNROVELJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.263391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47576728
• LogD (pH = 7.4): 2.1771598
• Log P: 2.643652
• 摩尔折射率: 117.478 cm^3
• 极化性: 40.111446 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.82
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4