N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinazolin-4-amine

• ChemBase编号: 447794
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: n1c(c2c(nc1CN1CCC(C(=O)N3CCCC3)CC1)cccc2)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNc1nc(CN2CCC(CC2)C(=O)N2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C28H35N5O2/c1-35-25-11-5-2-8-21(25)12-15-29-27-23-9-3-4-10-24(23)30-26(31-27)20-32-18-13-22(14-19-32)28(34)33-16-6-7-17-33/h2-5,8-11,22H,6-7,12-20H2,1H3,(H,29,30,31)
• InChIKey: IGYPSGPUUAROQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinazolin-4-amine
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinazolin-4-amine
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]methyl}-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8522558
• LogD (pH = 7.4): 3.875866
• Log P: 3.932449
• 摩尔折射率: 140.7305 cm^3
• 极化性: 54.453194 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: 3.02
• LOG S: -5.1
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7