2-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-4-methyl-6-(propan-2-yl)quinazoline

• ChemBase编号: 683009
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CCN(C(=O)c3occc3)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C27H33N5O3/c1-18(2)21-6-7-23-22(17-21)19(3)28-27(29-23)32-10-8-20(9-11-32)25(33)30-12-14-31(15-13-30)26(34)24-5-4-16-35-24/h4-7,16-18,20H,8-15H2,1-3H3
• InChIKey: HGLVTZJNQOGYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-4-methyl-6-(propan-2-yl)quinazoline
• IUPAC传统名: 2-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-isopropyl-4-methylquinazoline
• 别名: 2-(4-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-6-isopropyl-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2392106
• LogD (pH = 7.4): 3.2895448
• Log P: 3.290227
• 摩尔折射率: 135.3376 cm^3
• 极化性: 51.858334 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -5.89
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3