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

• ChemBase编号: 560327
• 分子式: C21H22N6S
• 平均质量: 390.50458
• 单一同位素质量: 390.16266573
• SMILES: c1(nnc(s1)C)c1c(c2c3c(nc(c2)NC2CCNCC2)[nH]cc3)cccc1
• Canonical SMILES: Cc1nnc(s1)c1ccccc1c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H22N6S/c1-13-26-27-21(28-13)17-5-3-2-4-15(17)18-12-19(24-14-6-9-22-10-7-14)25-20-16(18)8-11-23-20/h2-5,8,11-12,14,22H,6-7,9-10H2,1H3,(H2,23,24,25)
• InChIKey: RWOOYRLXCIYPES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.036923
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1438239
• LogD (pH = 7.4): -0.0020950537
• Log P: 2.5028977
• 摩尔折射率: 125.6136 cm^3
• 极化性: 45.048874 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.21
• LOG S: -3.77
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4