N-(3,4-difluorophenyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-amine

• ChemBase编号: 738329
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H19F2N5O/c1-12-8-22-18-15(9-23-26(18)10-12)19(27)25-6-2-3-14(11-25)24-13-4-5-16(20)17(21)7-13/h4-5,7-10,14,24H,2-3,6,11H2,1H3
• InChIKey: VFRGCYMAYRDAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-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): 2.4772017
• LogD (pH = 7.4): 2.4896922
• Log P: 2.4898539
• 摩尔折射率: 109.6134 cm^3
• 极化性: 35.633507 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: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.55
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3