N,N-diethyl-1-{[4-(phenylamino)quinazolin-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 332190
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(nc(nc2c1cccc2)CN1CCC(C(=O)N(CC)CC)CC1)Nc1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1nc(Nc2ccccc2)c2c(n1)cccc2)CC
• InChI: InChI=1S/C25H31N5O/c1-3-30(4-2)25(31)19-14-16-29(17-15-19)18-23-27-22-13-9-8-12-21(22)24(28-23)26-20-10-6-5-7-11-20/h5-13,19H,3-4,14-18H2,1-2H3,(H,26,27,28)
• InChIKey: ZUYNLOIICTWAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[4-(phenylamino)quinazolin-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[4-(phenylamino)quinazolin-2-yl]methyl}piperidine-4-carboxamide
• 别名: 1-[(4-anilino-2-quinazolinyl)methyl]-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.945682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.124601
• LogD (pH = 7.4): 4.1403117
• Log P: 4.1956997
• 摩尔折射率: 125.1483 cm^3
• 极化性: 49.079388 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.18
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5