N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 349934
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1cnn2c1nccc2)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H20N6O/c29-22(19-14-26-28-11-4-10-24-21(19)28)25-13-17-7-3-9-23-20(17)27-12-8-16-5-1-2-6-18(16)15-27/h1-7,9-11,14H,8,12-13,15H2,(H,25,29)
• InChIKey: MOEZDCBUBHYPOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.716619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0387883
• LogD (pH = 7.4): 2.6792135
• Log P: 2.7009528
• 摩尔折射率: 122.8687 cm^3
• 极化性: 41.211514 Å^3
• 极化表面积: 75.42 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: 2.78
• LOG S: -4.38
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4