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

• ChemBase编号: 784056
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c2c(c(nc1CNC(=O)C(c1c(C)cccc1)N(C)C)C)CCCC2
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C21H28N4O/c1-14-9-5-6-10-16(14)20(25(3)4)21(26)22-13-19-23-15(2)17-11-7-8-12-18(17)24-19/h5-6,9-10,20H,7-8,11-13H2,1-4H3,(H,22,26)
• InChIKey: JNJIOXKZALNXSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4114838
• LogD (pH = 7.4): 3.010287
• Log P: 3.3133368
• 摩尔折射率: 104.6282 cm^3
• 极化性: 40.082848 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.04
• LOG S: -4.37
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5