N-methyl-4-[6-(trifluoromethyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 841409
• 分子式: C14H11F3N4
• 平均质量: 292.2591496
• 单一同位素质量: 292.09358103
• SMILES: c12nc(cc(c1cc[nH]2)c1cnc(C(F)(F)F)cc1)NC
• Canonical SMILES: CNc1cc(c2ccc(nc2)C(F)(F)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H11F3N4/c1-18-12-6-10(9-4-5-19-13(9)21-12)8-2-3-11(20-7-8)14(15,16)17/h2-7H,1H3,(H2,18,19,21)
• InChIKey: ZXENBMMXECGVOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.027879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5282636
• LogD (pH = 7.4): 2.9718044
• Log P: 2.9822848
• 摩尔折射率: 74.0285 cm^3
• 极化性: 27.964205 Å^3
• 极化表面积: 53.6 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: 2
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.13
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2