N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}acetamide

• ChemBase编号: 834329
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc2c(C(NC(=O)C)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: CC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H26N4O/c1-14(25)22-17-10-20(2,3)11-18-16(17)12-21-19(23-18)24(4)13-15-8-6-5-7-9-15/h5-9,12,17H,10-11,13H2,1-4H3,(H,22,25)
• InChIKey: VBRFEENVQSRUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}acetamide
• IUPAC传统名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl}acetamide
• 别名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.247691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9502966
• LogD (pH = 7.4): 2.9553635
• Log P: 2.9554286
• 摩尔折射率: 100.4084 cm^3
• 极化性: 38.082596 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.18
• LOG S: -4.66
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4