N-({3-methyl-7-[(4-methyl-1H-imidazol-5-yl)methyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase编号: 371317
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c(nc[nH]1)C)CN1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C23H27N5OS/c1-15-20(11-25-23(29)19-6-4-5-7-22(19)30-3)18-8-9-28(12-17(18)10-24-15)13-21-16(2)26-14-27-21/h4-7,10,14H,8-9,11-13H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: XFBGLSHYUZYNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[(4-methyl-1H-imidazol-5-yl)methyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({3-methyl-7-[(5-methyl-3H-imidazol-4-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-({3-methyl-7-[(4-methyl-1H-imidazol-5-yl)methyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 13.884892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5571163
• LogD (pH = 7.4): 1.6309615
• Log P: 1.9526098
• 摩尔折射率: 123.7279 cm^3
• 极化性: 46.59997 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -4.8
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5