2-methyl-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 841027
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C16H19N7O2S/c1-10-18-16-17-7-13(15(25)23(16)20-10)14(24)22-5-3-21(4-6-22)8-12-9-26-11(2)19-12/h7,9H,3-6,8H2,1-2H3,(H,17,18,20)
• InChIKey: IIWDNQMMHUNMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.969897
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.44805944
• LogD (pH = 7.4): 0.699342
• Log P: 0.7048561
• 摩尔折射率: 98.3249 cm^3
• 极化性: 36.07098 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.4
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 3