N-(1,3-dimethyl-1H-pyrazol-5-yl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,3-thiazol-2-amine

• ChemBase编号: 668740
• 分子式: C16H19N5S2
• 平均质量: 345.48556
• 单一同位素质量: 345.10818763
• SMILES: c1(n(nc(c1)C)C)Nc1ncc(s1)CN1Cc2c(scc2)CC1
• Canonical SMILES: Cc1nn(c(c1)Nc1ncc(s1)CN1CCc2c(C1)ccs2)C
• InChI: InChI=1S/C16H19N5S2/c1-11-7-15(20(2)19-11)18-16-17-8-13(23-16)10-21-5-3-14-12(9-21)4-6-22-14/h4,6-8H,3,5,9-10H2,1-2H3,(H,17,18)
• InChIKey: FJLPCIBTUOYUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,3-thiazol-2-amine
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1,3-thiazol-2-amine
• 别名: 5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-N-(1,3-dimethyl-1H-pyrazol-5-yl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 13.100675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3213035
• LogD (pH = 7.4): 2.8884401
• Log P: 3.155815
• 摩尔折射率: 105.2234 cm^3
• 极化性: 35.507393 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 3.26
• LOG S: -3.49
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4