1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 472859
• 分子式: C26H29N5OS
• 平均质量: 459.60636
• 单一同位素质量: 459.20928157
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(NCc2c(ncs2)c2ccccc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C26H29N5OS/c1-3-32-21-9-10-23-22(15-21)18(2)29-26(30-23)31-13-11-20(12-14-31)27-16-24-25(28-17-33-24)19-7-5-4-6-8-19/h4-10,15,17,20,27H,3,11-14,16H2,1-2H3
• InChIKey: HCPXMTQZOFMCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5688637
• LogD (pH = 7.4): 2.9170282
• Log P: 4.7349386
• 摩尔折射率: 133.5041 cm^3
• 极化性: 53.51111 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -7.21
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5