4-({[1-(4,7-dimethylquinazolin-2-yl)azepan-4-yl]amino}methyl)hepta-1,6-dien-4-ol

• ChemBase编号: 583952
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NCC(O)(CC=C)CC=C)CCC1
• Canonical SMILES: C=CCC(CNC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)(CC=C)O
• InChI: InChI=1S/C24H34N4O/c1-5-12-24(29,13-6-2)17-25-20-8-7-14-28(15-11-20)23-26-19(4)21-10-9-18(3)16-22(21)27-23/h5-6,9-10,16,20,25,29H,1-2,7-8,11-15,17H2,3-4H3
• InChIKey: SYGWWNZUNBHFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(4,7-dimethylquinazolin-2-yl)azepan-4-yl]amino}methyl)hepta-1,6-dien-4-ol
• IUPAC传统名: 4-({[1-(4,7-dimethylquinazolin-2-yl)azepan-4-yl]amino}methyl)hepta-1,6-dien-4-ol
• 别名: 4-({[1-(4,7-dimethyl-2-quinazolinyl)-4-azepanyl]amino}methyl)-1,6-heptadien-4-ol

理论计算性质

JChem

• Acid pKa: 14.290202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95434844
• LogD (pH = 7.4): 1.5586637
• Log P: 4.351061
• 摩尔折射率: 121.2963 cm^3
• 极化性: 47.482662 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 4.27
• LOG S: -5.47
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 8