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

• ChemBase编号: 496617
• 分子式: C28H41N5O2
• 平均质量: 479.65744
• 单一同位素质量: 479.32602558
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCC2(N3CCOCC3)CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C28H41N5O2/c1-20(2)23-6-7-25-24(18-23)21(3)30-27(31-25)32-12-8-22(9-13-32)26(34)29-19-28(10-4-5-11-28)33-14-16-35-17-15-33/h6-7,18,20,22H,4-5,8-17,19H2,1-3H3,(H,29,34)
• InChIKey: JHILREYAGKJOHZ-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-{[1-(morpholin-4-yl)cyclopentyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(6-isopropyl-4-methylquinazolin-2-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}piperidine-4-carboxamide
• 别名: 1-(6-isopropyl-4-methyl-2-quinazolinyl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.579767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4783595
• LogD (pH = 7.4): 3.9719286
• Log P: 4.1567307
• 摩尔折射率: 140.4546 cm^3
• 极化性: 55.106853 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: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.83
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5