N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 437630
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C21H25N5O/c1-13-15(14-7-4-5-8-17(14)23-13)11-20(27)24-18-9-6-10-19-16(18)12-22-21(25-19)26(2)3/h4-5,7-8,12,18,23H,6,9-11H2,1-3H3,(H,24,27)
• InChIKey: OZKJHFJNPNXJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.24884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7693803
• LogD (pH = 7.4): 2.7764614
• Log P: 2.7765524
• 摩尔折射率: 107.7302 cm^3
• 极化性: 41.37118 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.76
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4