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

• ChemBase编号: 564470
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NC2CCOCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NC1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-14-3-4-18-15(2)22-21(24-19(18)13-14)25-9-5-16(6-10-25)20(26)23-17-7-11-27-12-8-17/h3-4,13,16-17H,5-12H2,1-2H3,(H,23,26)
• InChIKey: UTJHERKEVRRIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-(oxan-4-yl)piperidine-4-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3781595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1430392
• LogD (pH = 7.4): 2.305187
• Log P: 2.3077142
• 摩尔折射率: 106.3841 cm^3
• 极化性: 41.40991 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.11
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3