N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)spiro[2.4]heptane-1-carboxamide

• ChemBase编号: 834671
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)C1C2(C1)CCCC2)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1nc(CNC(=O)C2CC32CCCC3)nc2c1cccc2
• InChI: InChI=1S/C28H33N5O2/c1-35-24-11-5-4-10-23(24)32-14-16-33(17-15-32)26-20-8-2-3-9-22(20)30-25(31-26)19-29-27(34)21-18-28(21)12-6-7-13-28/h2-5,8-11,21H,6-7,12-19H2,1H3,(H,29,34)
• InChIKey: WUHISCLNCZNIQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)spiro[2.4]heptane-1-carboxamide
• IUPAC传统名: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)spiro[2.4]heptane-1-carboxamide
• 别名: N-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)spiro[2.4]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.264616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.112839
• LogD (pH = 7.4): 5.121109
• Log P: 5.121216
• 摩尔折射率: 137.805 cm^3
• 极化性: 53.405575 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -7.69
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5