5-ethyl-N-methyl-N-(quinolin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 835800
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: n12c(cc(nc1ccn2)CC)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: CCc1cc(N(Cc2ccnc3c2cccc3)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H19N5/c1-3-15-12-19(24-18(22-15)9-11-21-24)23(2)13-14-8-10-20-17-7-5-4-6-16(14)17/h4-12H,3,13H2,1-2H3
• InChIKey: ZDAZKZAIXNYYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-(quinolin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-(quinolin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-methyl-N-(quinolin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5326836
• LogD (pH = 7.4): 3.5639267
• Log P: 3.5643413
• 摩尔折射率: 105.2078 cm^3
• 极化性: 37.048233 Å^3
• 极化表面积: 46.32 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.76
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4