1-(4,6-dimethylquinazolin-2-yl)-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 331713
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)N(CCOC)C)CC1
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-5-6-18-17(13-14)15(2)21-20(22-18)24-9-7-16(8-10-24)19(25)23(3)11-12-26-4/h5-6,13,16H,7-12H2,1-4H3
• InChIKey: MNSUENUGLLRBCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylquinazolin-2-yl)-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-(4,6-dimethylquinazolin-2-yl)-N-(2-methoxyethyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-(4,6-dimethyl-2-quinazolinyl)-N-(2-methoxyethyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4694364
• LogD (pH = 7.4): 2.5225072
• Log P: 2.5232286
• 摩尔折射率: 103.8488 cm^3
• 极化性: 40.29873 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.46
• LOG S: -4.13
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4