N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 772400
• 分子式: C25H27N5O2S2
• 平均质量: 493.64418
• 单一同位素质量: 493.16061713
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)CSc4ncccn4)c(nc3)C)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(CSc1ncccn1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C25H27N5O2S2/c1-16-21(12-29-22(31)15-34-25-26-8-4-9-27-25)19-7-10-30(13-18(19)11-28-16)24(32)23-20-6-3-2-5-17(20)14-33-23/h4,8-9,11,14H,2-3,5-7,10,12-13,15H2,1H3,(H,29,31)
• InChIKey: NUCHENCSJFCIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[3-methyl-7-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.402373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8349056
• LogD (pH = 7.4): 3.003108
• Log P: 3.005782
• 摩尔折射率: 136.5916 cm^3
• 极化性: 51.190506 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.46
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6