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

• ChemBase编号: 751381
• 分子式: C14H11F3N4
• 平均质量: 292.2591496
• 单一同位素质量: 292.09358103
• SMILES: c1(c2c(C(F)(F)F)cccn2)c2c(nc(c1)NC)[nH]cc2
• Canonical SMILES: CNc1cc(c2ncccc2C(F)(F)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H11F3N4/c1-18-11-7-9(8-4-6-20-13(8)21-11)12-10(14(15,16)17)3-2-5-19-12/h2-7H,1H3,(H2,18,20,21)
• InChIKey: ATHOGVVWYJAWTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.832158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8877058
• LogD (pH = 7.4): 2.9809484
• Log P: 2.9822848
• 摩尔折射率: 74.0285 cm^3
• 极化性: 27.969128 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: 3.23
• LOG S: -4.09
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2