2-({4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase编号: 378817
• 分子式: C17H16F3N5O2
• 平均质量: 379.3364496
• 单一同位素质量: 379.12560944
• SMILES: c1(nc(c2c3c(nc(c2)NCC(=O)O)[nH]cc3)cc(n1)C(C)C)C(F)(F)F
• Canonical SMILES: OC(=O)CNc1cc(c2cc(nc(n2)C(F)(F)F)C(C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H16F3N5O2/c1-8(2)11-6-12(24-16(23-11)17(18,19)20)10-5-13(22-7-14(26)27)25-15-9(10)3-4-21-15/h3-6,8H,7H2,1-2H3,(H,26,27)(H2,21,22,25)
• InChIKey: SQMICGQDNXFJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC传统名: ({4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• 别名: N-{4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}glycine

理论计算性质

JChem

• Acid pKa: 3.5388913
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1123471
• LogD (pH = 7.4): 0.6748108
• Log P: 2.5666013
• 摩尔折射率: 92.3881 cm^3
• 极化性: 35.005737 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.33
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5