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

• ChemBase编号: 839856
• 分子式: C26H39N5O2
• 平均质量: 453.62016
• 单一同位素质量: 453.31037551
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C26H39N5O2/c1-18(2)21-6-7-23-22(16-21)19(3)28-25(29-23)30-10-8-20(9-11-30)24(32)27-17-26(4,5)31-12-14-33-15-13-31/h6-7,16,18,20H,8-15,17H2,1-5H3,(H,27,32)
• InChIKey: SNOWBNLQMJXUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-isopropyl-4-methylquinazolin-2-yl)-N-[2-methyl-2-(morpholin-4-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(6-isopropyl-4-methyl-2-quinazolinyl)-N-[2-methyl-2-(4-morpholinyl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.581939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.331595
• LogD (pH = 7.4): 3.5011964
• Log P: 3.5754116
• 摩尔折射率: 133.2088 cm^3
• 极化性: 52.151825 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: 4.01
• LOG S: -5.14
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5