1-(4,7-dimethylquinazolin-2-yl)-N-(oxolan-3-yl)piperidine-4-carboxamide

• ChemBase编号: 459913
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NC2CCOC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NC1COCC1
• InChI: InChI=1S/C20H26N4O2/c1-13-3-4-17-14(2)21-20(23-18(17)11-13)24-8-5-15(6-9-24)19(25)22-16-7-10-26-12-16/h3-4,11,15-16H,5-10,12H2,1-2H3,(H,22,25)
• InChIKey: LTZZPYMUXKSHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-(oxolan-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-(oxolan-3-yl)piperidine-4-carboxamide
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(tetrahydro-3-furanyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.239415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0830798
• LogD (pH = 7.4): 2.245227
• Log P: 2.2477543
• 摩尔折射率: 101.5187 cm^3
• 极化性: 39.567345 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: 2.0
• LOG S: -4.79
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3