6-ethoxy-4-methyl-2-[2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]quinazoline

• ChemBase编号: 341381
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(N2C(C(=O)N3CCN(CC3)c3ccccc3)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H31N5O2/c1-3-33-21-11-12-23-22(18-21)19(2)27-26(28-23)31-13-7-10-24(31)25(32)30-16-14-29(15-17-30)20-8-5-4-6-9-20/h4-6,8-9,11-12,18,24H,3,7,10,13-17H2,1-2H3
• InChIKey: WXTFIXQPMRYSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-[2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-[2-(4-phenylpiperazine-1-carbonyl)pyrrolidin-1-yl]quinazoline
• 别名: 6-ethoxy-4-methyl-2-{2-[(4-phenyl-1-piperazinyl)carbonyl]-1-pyrrolidinyl}quinazoline

理论计算性质

JChem

• Acid pKa: 18.999048
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.977747
• LogD (pH = 7.4): 4.016275
• Log P: 4.0167856
• 摩尔折射率: 130.5135 cm^3
• 极化性: 50.37137 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.47
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3