N-(3,4-difluorophenyl)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine

• ChemBase编号: 611313
• 分子式: C20H21F2N5O
• 平均质量: 385.4104464
• 单一同位素质量: 385.17141676
• SMILES: c12n(nc(c1)C(=O)N1CC(Nc3cc(c(cc3)F)F)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H21F2N5O/c1-12-8-13(2)27-19(23-12)10-18(25-27)20(28)26-7-3-4-15(11-26)24-14-5-6-16(21)17(22)9-14/h5-6,8-10,15,24H,3-4,7,11H2,1-2H3
• InChIKey: WJDQKPVFSRYBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.680562
• LogD (pH = 7.4): 2.6930528
• Log P: 2.6932142
• 摩尔折射率: 113.9414 cm^3
• 极化性: 37.385635 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: 3.65
• LOG S: -6.32
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3