N,2,7-trimethyl-N-(quinolin-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 394381
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N(Cc1c2c(nccc2)ccc1)C)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C20H19N5O/c1-13-10-19-22-18(11-14(2)25(19)23-13)20(26)24(3)12-15-6-4-8-17-16(15)7-5-9-21-17/h4-11H,12H2,1-3H3
• InChIKey: NGBVOKXWKQOCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,7-trimethyl-N-(quinolin-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N,2,7-trimethyl-N-(quinolin-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N,2,7-trimethyl-N-(5-quinolinylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5316024
• LogD (pH = 7.4): 2.5496395
• Log P: 2.5498745
• 摩尔折射率: 110.5485 cm^3
• 极化性: 38.643932 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: 1.5
• LOG S: -4.11
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3