1-cyclohexyl-4-({4-[(3-methoxypropyl)amino]-6-methylquinazolin-2-yl}methyl)piperazin-2-one

• ChemBase编号: 468766
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: N1(C(=O)CN(Cc2nc(c3c(n2)ccc(c3)C)NCCCOC)CC1)C1CCCCC1
• Canonical SMILES: COCCCNc1nc(CN2CCN(C(=O)C2)C2CCCCC2)nc2c1cc(C)cc2
• InChI: InChI=1S/C24H35N5O2/c1-18-9-10-21-20(15-18)24(25-11-6-14-31-2)27-22(26-21)16-28-12-13-29(23(30)17-28)19-7-4-3-5-8-19/h9-10,15,19H,3-8,11-14,16-17H2,1-2H3,(H,25,26,27)
• InChIKey: HWHXITISBWGTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-({4-[(3-methoxypropyl)amino]-6-methylquinazolin-2-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-({4-[(3-methoxypropyl)amino]-6-methylquinazolin-2-yl}methyl)piperazin-2-one
• 别名: 1-cyclohexyl-4-({4-[(3-methoxypropyl)amino]-6-methyl-2-quinazolinyl}methyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1621192
• LogD (pH = 7.4): 3.1958232
• Log P: 3.1962698
• 摩尔折射率: 125.0567 cm^3
• 极化性: 48.5429 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.29
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7