5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 359008
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: n12c(nc(n2)C)nc(cc1O)CN(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(Cc1cc(O)n2c(n1)nc(n2)C)C)C
• InChI: InChI=1S/C15H20N6OS/c1-8(14-9(2)23-11(4)17-14)20(5)7-12-6-13(22)21-15(18-12)16-10(3)19-21/h6,8,22H,7H2,1-5H3
• InChIKey: CTRCXFBUNLVKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC传统名: 5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• 别名: 5-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 7.5989137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2342064
• LogD (pH = 7.4): 2.354722
• Log P: 2.5636804
• 摩尔折射率: 100.7737 cm^3
• 极化性: 33.711487 Å^3
• 极化表面积: 79.44 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: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.68
• 极化表面积: 79.44 Å^2
• 可自由旋转的化学键: 4