N-methyl-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 481606
• 分子式: C17H15N5S
• 平均质量: 321.3995
• 单一同位素质量: 321.10481651
• SMILES: c1(nnc(s1)C)c1c(c2c3c(nc(c2)NC)[nH]cc3)cccc1
• Canonical SMILES: CNc1cc(c2ccccc2c2nnc(s2)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H15N5S/c1-10-21-22-17(23-10)13-6-4-3-5-11(13)14-9-15(18-2)20-16-12(14)7-8-19-16/h3-9H,1-2H3,(H2,18,19,20)
• InChIKey: MMSOLZJMBDRTNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0376215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3880649
• LogD (pH = 7.4): 2.8479848
• Log P: 2.8591394
• 摩尔折射率: 105.4572 cm^3
• 极化性: 36.881504 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.29
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3