1-(4,7-dimethylquinazolin-2-yl)-N-(1-methoxybutan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 327042
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NC(COC)CC)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)CC
• InChI: InChI=1S/C21H30N4O2/c1-5-17(13-27-4)23-20(26)16-8-10-25(11-9-16)21-22-15(3)18-7-6-14(2)12-19(18)24-21/h6-7,12,16-17H,5,8-11,13H2,1-4H3,(H,23,26)
• InChIKey: MWSKHASYXRWIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-(1-methoxybutan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-(1-methoxybutan-2-yl)piperidine-4-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-[1-(methoxymethyl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3886175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0739753
• LogD (pH = 7.4): 3.2361228
• Log P: 3.23865
• 摩尔折射率: 107.8949 cm^3
• 极化性: 42.140995 Å^3
• 极化表面积: 67.35 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: 2.9
• LOG S: -5.32
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4