4-(dimethyl-1,3-thiazol-5-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 634369
• 分子式: C18H17N5S
• 平均质量: 335.42608
• 单一同位素质量: 335.12046657
• SMILES: c1(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C18H17N5S/c1-11-17(24-12(2)22-11)15-8-16(23-18-14(15)5-7-20-18)21-10-13-4-3-6-19-9-13/h3-9H,10H2,1-2H3,(H2,20,21,23)
• InChIKey: VRMPWAUOPFLTLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9079075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1406825
• LogD (pH = 7.4): 2.3498888
• Log P: 2.352993
• 摩尔折射率: 97.0641 cm^3
• 极化性: 37.90526 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -2.55
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4