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

• ChemBase编号: 314902
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: N1(C(=O)CC2=CCCCC2)Cc2c(c(CNC(=O)CSc3ncccn3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ncccn1)NCc1c(C)ncc2c1CCN(C2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C24H29N5O2S/c1-17-21(14-28-22(30)16-32-24-25-9-5-10-26-24)20-8-11-29(15-19(20)13-27-17)23(31)12-18-6-3-2-4-7-18/h5-6,9-10,13H,2-4,7-8,11-12,14-16H2,1H3,(H,28,30)
• InChIKey: IYKOIZJKNXYEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[7-(1-cyclohexen-1-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.582296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5120947
• LogD (pH = 7.4): 1.6803217
• Log P: 1.6829962
• 摩尔折射率: 128.1763 cm^3
• 极化性: 48.573124 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -5.5
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7