2-(2-{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 589035
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C20H29N7O/c1-25(2)20-23-16-6-4-3-5-15(16)19(24-20)26-10-7-14(8-11-26)18-22-9-12-27(18)13-17(21)28/h9,12,14H,3-8,10-11,13H2,1-2H3,(H2,21,28)
• InChIKey: IZGMFLKNKYFYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.582908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4270404
• LogD (pH = 7.4): 1.6966542
• Log P: 2.0342505
• 摩尔折射率: 110.8926 cm^3
• 极化性: 40.697536 Å^3
• 极化表面积: 93.17 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: 1.93
• LOG S: -3.64
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5