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

• ChemBase编号: 475489
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc2c(C(NC(=O)Cc3cc4nc([nH]c4cc3)C)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H24N6O/c1-12-22-17-8-7-13(9-18(17)23-12)10-19(27)24-15-5-4-6-16-14(15)11-21-20(25-16)26(2)3/h7-9,11,15H,4-6,10H2,1-3H3,(H,22,23)(H,24,27)
• InChIKey: ASSQKGXOAJHHPN-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-1,3-benzodiazol-5-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-methyl-1H-benzimidazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.675484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1238779
• LogD (pH = 7.4): 1.8571801
• Log P: 1.887552
• 摩尔折射率: 104.8452 cm^3
• 极化性: 40.475384 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.89
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4