3-ethyl-4-[(4-{[(4-methylphenyl)methyl]amino}quinazolin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 313302
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1c(c2c(nc1CN1C(C(=O)NCC1)CC)cccc2)NCc1ccc(cc1)C
• Canonical SMILES: CCC1C(=O)NCCN1Cc1nc(NCc2ccc(cc2)C)c2c(n1)cccc2
• InChI: InChI=1S/C23H27N5O/c1-3-20-23(29)24-12-13-28(20)15-21-26-19-7-5-4-6-18(19)22(27-21)25-14-17-10-8-16(2)9-11-17/h4-11,20H,3,12-15H2,1-2H3,(H,24,29)(H,25,26,27)
• InChIKey: GRSYECRTUXNFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-[(4-{[(4-methylphenyl)methyl]amino}quinazolin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-ethyl-4-[(4-{[(4-methylphenyl)methyl]amino}quinazolin-2-yl)methyl]piperazin-2-one
• 别名: 3-ethyl-4-({4-[(4-methylbenzyl)amino]-2-quinazolinyl}methyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.973918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.006689
• LogD (pH = 7.4): 4.053113
• Log P: 4.0537376
• 摩尔折射率: 116.8674 cm^3
• 极化性: 45.306293 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.27
• LOG S: -3.5
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5