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

• ChemBase编号: 444904
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n1c(c2c(nc1CN1CC(=O)N(Cc3cc(OC)ccc3)CC1)ccc(c2)C)NCCCOC
• Canonical SMILES: COCCCNc1nc(CN2CCN(C(=O)C2)Cc2cccc(c2)OC)nc2c1cc(C)cc2
• InChI: InChI=1S/C26H33N5O3/c1-19-8-9-23-22(14-19)26(27-10-5-13-33-2)29-24(28-23)17-30-11-12-31(25(32)18-30)16-20-6-4-7-21(15-20)34-3/h4,6-9,14-15H,5,10-13,16-18H2,1-3H3,(H,27,28,29)
• InChIKey: UNNPPQGCMDOLPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9978054
• LogD (pH = 7.4): 3.0291114
• Log P: 3.0295253
• 摩尔折射率: 135.1183 cm^3
• 极化性: 52.171562 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.56
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8