1-(6-fluoro-4-methylquinazolin-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 455417
• 分子式: C26H31FN6O2
• 平均质量: 478.5617432
• 单一同位素质量: 478.24925248
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)NCC(N2CCOCC2)c2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)F)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C26H31FN6O2/c1-18-21-16-20(27)5-6-22(21)31-26(30-18)33-10-7-19(8-11-33)25(34)29-17-24(23-4-2-3-9-28-23)32-12-14-35-15-13-32/h2-6,9,16,19,24H,7-8,10-15,17H2,1H3,(H,29,34)
• InChIKey: RTCRUBAFKPMWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.21713
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.481085
• LogD (pH = 7.4): 2.57486
• Log P: 2.5761817
• 摩尔折射率: 131.8562 cm^3
• 极化性: 51.3643 Å^3
• 极化表面积: 83.48 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.76
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6