2-(dimethylamino)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 755051
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C21H28N4O/c1-14-7-5-6-8-17(14)20(25(3)4)21(26)24-13-19-15(2)23-12-16-11-22-10-9-18(16)19/h5-8,12,20,22H,9-11,13H2,1-4H3,(H,24,26)
• InChIKey: WURXRWOVVISRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.267235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1565294
• LogD (pH = 7.4): -0.0285107
• Log P: 1.7711452
• 摩尔折射率: 105.7955 cm^3
• 极化性: 40.740036 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 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: -1.86
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5