5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole

• ChemBase编号: 828631
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C15H19N5OS/c21-15(20-6-3-11-12(8-20)18-10-17-11)13-7-16-14(22-13)9-19-4-1-2-5-19/h7,10H,1-6,8-9H2,(H,17,18)
• InChIKey: XKCCDAAOCZBAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• 别名: 5-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6812688
• LogD (pH = 7.4): -0.16809137
• Log P: -0.09850572
• 摩尔折射率: 85.6757 cm^3
• 极化性: 32.20535 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.4
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3