N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 568681
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: S1(=O)(=O)NC(C(=O)NCCc2nc3c(c(n2)C)CCC3)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H22N4O3S/c1-12-14-6-4-7-15(14)22-18(21-12)9-10-20-19(24)16-11-13-5-2-3-8-17(13)27(25,26)23-16/h2-3,5,8,16,23H,4,6-7,9-11H2,1H3,(H,20,24)
• InChIKey: BURBFFHLLBUFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.030817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5895916
• LogD (pH = 7.4): 1.5890107
• Log P: 1.5899426
• 摩尔折射率: 101.5069 cm^3
• 极化性: 39.532917 Å^3
• 极化表面积: 101.05 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: 2
• Log P: 1.3
• LOG S: -3.13
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 4