N-(3,4-dimethylphenyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine

• ChemBase编号: 410953
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H23N5O/c1-14-6-7-16(11-15(14)2)22-17-5-3-9-24(13-17)20(26)18-12-19-21-8-4-10-25(19)23-18/h4,6-8,10-12,17,22H,3,5,9,13H2,1-2H3
• InChIKey: BXJRZVAEKJPPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9541554
• LogD (pH = 7.4): 3.1014771
• Log P: 3.1037216
• 摩尔折射率: 113.8498 cm^3
• 极化性: 37.97163 Å^3
• 极化表面积: 62.53 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: 2.98
• LOG S: -5.62
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3