1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 596108
• 分子式: C27H31N7O2
• 平均质量: 485.58074
• 单一同位素质量: 485.25392327
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCCc2nc(no2)c2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C27H31N7O2/c1-17(2)20-7-8-22-21(16-20)18(3)30-27(31-22)34-14-10-19(11-15-34)26(35)29-13-9-24-32-25(33-36-24)23-6-4-5-12-28-23/h4-8,12,16-17,19H,9-11,13-15H2,1-3H3,(H,29,35)
• InChIKey: AQAMVDVHIKBQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(6-isopropyl-4-methylquinazolin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-4-carboxamide
• 别名: 1-(6-isopropyl-4-methyl-2-quinazolinyl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.08465
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.5085874
• LogD (pH = 7.4): 4.558847
• Log P: 4.559528
• 摩尔折射率: 149.1955 cm^3
• 极化性: 53.700405 Å^3
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.82
• LOG S: -7.54
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 6