1-[(3-methoxyphenyl)methyl]-4-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperazin-2-one

• ChemBase编号: 458387
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: n1c(c2c(nc1CN1CC(=O)N(Cc3cc(OC)ccc3)CC1)cccc2)NCc1sccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1nc(NCc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C26H27N5O2S/c1-33-20-7-4-6-19(14-20)16-31-12-11-30(18-25(31)32)17-24-28-23-10-3-2-9-22(23)26(29-24)27-15-21-8-5-13-34-21/h2-10,13-14H,11-12,15-18H2,1H3,(H,27,28,29)
• InChIKey: PUBMILGSAZCUPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.822842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1874905
• LogD (pH = 7.4): 4.212341
• Log P: 4.212667
• 摩尔折射率: 135.6707 cm^3
• 极化性: 52.43347 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: 4.5
• LOG S: -4.33
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7