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

• ChemBase编号: 389830
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: c12nc(cn1CCS2)c1ccc(c2c3c(nc(c2)NC)[nH]cc3)cc1
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1ccc(cc1)c1cn2c(n1)SCC2
• InChI: InChI=1S/C19H17N5S/c1-20-17-10-15(14-6-7-21-18(14)23-17)12-2-4-13(5-3-12)16-11-24-8-9-25-19(24)22-16/h2-7,10-11H,8-9H2,1H3,(H2,20,21,23)
• InChIKey: HUBDSQUJEALZGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.9346464
• Log P: 3.955797
• 摩尔折射率: 103.6658 cm^3
• 极化性: 41.701942 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.04872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2785995

Provided by Chembridge

• Log P: 2.94
• LOG S: -4.24
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2