2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-N-[(4-methylphenyl)methyl]quinazolin-4-amine

• ChemBase编号: 383280
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: n1c(c2c(nc1CN1CCN(C(=O)c3occc3)CCC1)cccc2)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNc1nc(CN2CCCN(CC2)C(=O)c2ccco2)nc2c1cccc2
• InChI: InChI=1S/C27H29N5O2/c1-20-9-11-21(12-10-20)18-28-26-22-6-2-3-7-23(22)29-25(30-26)19-31-13-5-14-32(16-15-31)27(33)24-8-4-17-34-24/h2-4,6-12,17H,5,13-16,18-19H2,1H3,(H,28,29,30)
• InChIKey: QQPRRXIBQMCTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-N-[(4-methylphenyl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-N-[(4-methylphenyl)methyl]quinazolin-4-amine
• 别名: 2-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}-N-(4-methylbenzyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 18.440157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9927225
• LogD (pH = 7.4): 4.2362213
• Log P: 4.2404046
• 摩尔折射率: 135.2631 cm^3
• 极化性: 51.535698 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 3.76
• LOG S: -5.79
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6