2-({4-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase编号: 492394
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(nnc(s1)C)c1cc(c2c3c(nc(c2)NCC(=O)O)[nH]cc3)ccc1
• Canonical SMILES: OC(=O)CNc1nc2[nH]ccc2c(c1)c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C18H15N5O2S/c1-10-22-23-18(26-10)12-4-2-3-11(7-12)14-8-15(20-9-16(24)25)21-17-13(14)5-6-19-17/h2-8H,9H2,1H3,(H,24,25)(H2,19,20,21)
• InChIKey: WQBZIWCNWZYQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC传统名: ({4-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• 别名: N-{4-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}glycine

理论计算性质

JChem

• Acid pKa: 4.3370204
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.81511974
• LogD (pH = 7.4): -0.33689672
• Log P: 0.8620277
• 摩尔折射率: 111.5418 cm^3
• 极化性: 39.195072 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.55
• LOG S: -3.64
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5