1-({[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 656056
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCC2(O)CCCCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H31FN4O/c1-16-19-14-17(23)7-8-20(19)26-21(25-16)27-12-5-6-18(9-13-27)24-15-22(28)10-3-2-4-11-22/h7-8,14,18,24,28H,2-6,9-13,15H2,1H3
• InChIKey: ZXXFJXZWSMNWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-({[1-(6-fluoro-4-methyl-2-quinazolinyl)-4-azepanyl]amino}methyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.422016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44351807
• LogD (pH = 7.4): 0.92574143
• Log P: 3.6800227
• 摩尔折射率: 109.9801 cm^3
• 极化性: 43.224953 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.1
• LOG S: -5.54
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4