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

• ChemBase编号: 531752
• 分子式: C19H14ClFN4
• 平均质量: 352.7926632
• 单一同位素质量: 352.08910237
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H14ClFN4/c20-13-3-4-14(17(21)8-13)16-9-18(25-19-15(16)5-7-23-19)24-11-12-2-1-6-22-10-12/h1-10H,11H2,(H2,23,24,25)
• InChIKey: XGMRAFKTFAPLJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.006997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8421085
• LogD (pH = 7.4): 4.183865
• Log P: 4.189806
• 摩尔折射率: 98.0606 cm^3
• 极化性: 38.11019 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: 3.88
• LOG S: -3.79
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4