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

• ChemBase编号: 760460
• 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)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Nc1cccn2c1nc(n2)C)C
• InChI: InChI=1S/C15H18N6OS/c1-4-11-13(23-10(3)18-11)8-16-15(22)19-12-6-5-7-21-14(12)17-9(2)20-21/h5-7H,4,8H2,1-3H3,(H2,16,19,22)
• InChIKey: CJVPQUWWMYRNJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.190597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6287937
• LogD (pH = 7.4): 2.6302285
• Log P: 2.6303155
• 摩尔折射率: 101.0767 cm^3
• 极化性: 32.963795 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: 1.48
• LOG S: -2.87
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 4