3-chloro-N,6-dimethyl-N-(quinolin-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 592771
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C19H16ClN5O/c1-12-9-22-18-16(20)17(23-25(18)10-12)19(26)24(2)11-13-5-3-7-15-14(13)6-4-8-21-15/h3-10H,11H2,1-2H3
• InChIKey: IUKVGWZPKPCALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N,6-dimethyl-N-(quinolin-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N,6-dimethyl-N-(quinolin-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N,6-dimethyl-N-(5-quinolinylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3183258
• LogD (pH = 7.4): 3.3361764
• Log P: 3.336409
• 摩尔折射率: 110.6533 cm^3
• 极化性: 38.80844 Å^3
• 极化表面积: 63.39 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: 1.39
• LOG S: -4.16
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3