1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]-N-{[4-(morpholin-4-yl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 626545
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C29H37N5O2/c1-20(2)24-6-9-27-26(18-24)21(3)31-29(32-27)34-12-10-23(11-13-34)28(35)30-19-22-4-7-25(8-5-22)33-14-16-36-17-15-33/h4-9,18,20,23H,10-17,19H2,1-3H3,(H,30,35)
• InChIKey: NBPKKZLYISINQH-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-{[4-(morpholin-4-yl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(6-isopropyl-4-methylquinazolin-2-yl)-N-{[4-(morpholin-4-yl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(6-isopropyl-4-methyl-2-quinazolinyl)-N-[4-(4-morpholinyl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.427111
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.641091
• LogD (pH = 7.4): 4.69145
• Log P: 4.6921325
• 摩尔折射率: 145.1739 cm^3
• 极化性: 55.835423 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -7.57
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5