N,2-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 682303
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12c(=O)c(C(=O)N(CC3N(Cc4c(C3)cccc4)C)C)c[nH]c1cc(n2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1c[nH]c2n(c1=O)nc(c2)C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-8-18-21-10-17(20(27)25(18)22-13)19(26)24(3)12-16-9-14-6-4-5-7-15(14)11-23(16)2/h4-8,10,16,21H,9,11-12H2,1-3H3
• InChIKey: CKZPSDIDUYBGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N,2-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.885233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0316572
• LogD (pH = 7.4): 0.71240616
• Log P: 1.3073626
• 摩尔折射率: 104.7198 cm^3
• 极化性: 39.132915 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.42
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3