N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}quinazolin-4-amine

• ChemBase编号: 764095
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: n1c(c2c(nc1CN1CCC(Oc3cnccc3)CC1)cccc2)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNc1nc(CN2CCC(CC2)Oc2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C28H31N5O2/c1-34-26-11-5-2-7-21(26)12-16-30-28-24-9-3-4-10-25(24)31-27(32-28)20-33-17-13-22(14-18-33)35-23-8-6-15-29-19-23/h2-11,15,19,22H,12-14,16-18,20H2,1H3,(H,30,31,32)
• InChIKey: LQCYMDMAJXXFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}quinazolin-4-amine
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}quinazolin-4-amine
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.416911
• LogD (pH = 7.4): 4.192481
• Log P: 4.2182856
• 摩尔折射率: 139.0193 cm^3
• 极化性: 54.150322 Å^3
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.93
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 8