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

• ChemBase编号: 475131
• 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)N(Cc2nc(no2)c2ccncc2)C)CC1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C27H31N7O2/c1-17(2)21-5-6-23-22(15-21)18(3)29-27(30-23)34-13-9-20(10-14-34)26(35)33(4)16-24-31-25(32-36-24)19-7-11-28-12-8-19/h5-8,11-12,15,17,20H,9-10,13-14,16H2,1-4H3
• InChIKey: LWYFPUVYTNAYBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.1657314
• LogD (pH = 7.4): 4.216533
• Log P: 4.2172213
• 摩尔折射率: 149.7648 cm^3
• 极化性: 53.689934 Å^3
• 极化表面积: 101.14 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: 7
• 质子供体: 0
• Log P: 2.79
• LOG S: -6.14
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5