1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea

• ChemBase编号: 513574
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c12n(nc(n1)C)cccc2NC(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(Nc1cccn2c1nc(n2)C)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H18N6OS/c1-9-10(2)23-13(17-9)6-7-16-15(22)19-12-5-4-8-21-14(12)18-11(3)20-21/h4-5,8H,6-7H2,1-3H3,(H2,16,19,22)
• InChIKey: NAJBHKKJVJNUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.210467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6289914
• LogD (pH = 7.4): 2.630234
• Log P: 2.6303155
• 摩尔折射率: 101.3077 cm^3
• 极化性: 32.965794 Å^3
• 极化表面积: 84.21 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: 2
• Log P: 1.94
• LOG S: -3.27
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 4