4-(3,4-difluorophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 338012
• 分子式: C19H14F2N4
• 平均质量: 336.3380664
• 单一同位素质量: 336.11865291
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)F)F)NCc1ccncc1
• Canonical SMILES: Fc1ccc(cc1F)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H14F2N4/c20-16-2-1-13(9-17(16)21)15-10-18(25-19-14(15)5-8-23-19)24-11-12-3-6-22-7-4-12/h1-10H,11H2,(H2,23,24,25)
• InChIKey: HNCOWYOKXBJUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(3,4-difluorophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(3,4-difluorophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.045124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0076795
• LogD (pH = 7.4): 3.7088437
• Log P: 3.728463
• 摩尔折射率: 93.4722 cm^3
• 极化性: 35.883003 Å^3
• 极化表面积: 53.6 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: 2
• 质子供体: 2
• Log P: 3.11
• LOG S: -3.01
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4