N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 712809
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: n12c(nnc1C(=O)NCc1sc(nc1CC)C)nc(cc2C)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1nnc2n1c(C)cc(n2)C)C
• InChI: InChI=1S/C15H18N6OS/c1-5-11-12(23-10(4)18-11)7-16-14(22)13-19-20-15-17-8(2)6-9(3)21(13)15/h6H,5,7H2,1-4H3,(H,16,22)
• InChIKey: JDYGDMSIMQGUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.093726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09894525
• LogD (pH = 7.4): 0.10029403
• Log P: 0.10031205
• 摩尔折射率: 91.4635 cm^3
• 极化性: 32.553665 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.96
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4