N-({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase编号: 643011
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: c1(nc(nc2c1cccc2)CN(C1CCCCC1)CC#C)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1nc(N2CCN(CC2)C(=O)c2ccco2)c2c(n1)cccc2
• InChI: InChI=1S/C27H31N5O2/c1-2-14-32(21-9-4-3-5-10-21)20-25-28-23-12-7-6-11-22(23)26(29-25)30-15-17-31(18-16-30)27(33)24-13-8-19-34-24/h1,6-8,11-13,19,21H,3-5,9-10,14-18,20H2
• InChIKey: GOCYTZGIHMIZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-({4-[4-(furan-2-carbonyl)piperazin-1-yl]quinazolin-2-yl}methyl)-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-({4-[4-(2-furoyl)-1-piperazinyl]-2-quinazolinyl}methyl)-N-2-propyn-1-ylcyclohexanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.295887
• LogD (pH = 7.4): 4.4462585
• Log P: 4.5261865
• 摩尔折射率: 133.5731 cm^3
• 极化性: 51.23626 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.19
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7