7-methyl-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 676927
• 分子式: C15H13N5OS
• 平均质量: 311.36162
• 单一同位素质量: 311.08408106
• SMILES: n1c2n(nc1CN1c3c(SCC1=O)cc(cc3)C)cccn2
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C15H13N5OS/c1-10-3-4-11-12(7-10)22-9-14(21)19(11)8-13-17-15-16-5-2-6-20(15)18-13/h2-7H,8-9H2,1H3
• InChIKey: PNRLFNUCUSPKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2862248
• LogD (pH = 7.4): 2.286225
• Log P: 2.286225
• 摩尔折射率: 97.0957 cm^3
• 极化性: 31.929647 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.81
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2