N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 691091
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nc2c(C(NC(=O)CCn3c(ncc3)CC)CCC2)cn1)N(C)C
• Canonical SMILES: CCc1nccn1CCC(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C18H26N6O/c1-4-16-19-9-11-24(16)10-8-17(25)21-14-6-5-7-15-13(14)12-20-18(22-15)23(2)3/h9,11-12,14H,4-8,10H2,1-3H3,(H,21,25)
• InChIKey: SNMQGTNIVCMAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(2-ethylimidazol-1-yl)propanamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.117578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4831563
• LogD (pH = 7.4): 1.2872521
• Log P: 1.4842834
• 摩尔折射率: 97.8895 cm^3
• 极化性: 36.674007 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6