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

• ChemBase编号: 659233
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cnn2c1ncc(c2)C)C
• InChI: InChI=1S/C20H23N5O/c1-14-9-21-19-18(10-22-25(19)11-14)20(26)24(3)13-17-8-15-6-4-5-7-16(15)12-23(17)2/h4-7,9-11,17H,8,12-13H2,1-3H3
• InChIKey: FEJZNURJADOANQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1742531
• LogD (pH = 7.4): 1.8644611
• Log P: 2.3071597
• 摩尔折射率: 113.2981 cm^3
• 极化性: 38.427578 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3