3-{[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]amino}-2,2-dimethylpropan-1-ol

• ChemBase编号: 683269
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCC(CO)(C)C)CCC1
• Canonical SMILES: OCC(CNC1CCCN(CC1)c1nc(C)c2c(n1)ccc(c2)F)(C)C
• InChI: InChI=1S/C20H29FN4O/c1-14-17-11-15(21)6-7-18(17)24-19(23-14)25-9-4-5-16(8-10-25)22-12-20(2,3)13-26/h6-7,11,16,22,26H,4-5,8-10,12-13H2,1-3H3
• InChIKey: GCQBZINZDDVFMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]amino}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]amino}-2,2-dimethylpropan-1-ol
• 别名: 3-{[1-(6-fluoro-4-methyl-2-quinazolinyl)-4-azepanyl]amino}-2,2-dimethyl-1-propanol

理论计算性质

Provided by Chembridge

• Log P: 3.18
• LOG S: -4.47
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 102.701 cm^3
• 极化性: 40.270096 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.088735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24623114
• LogD (pH = 7.4): 0.2761125
• Log P: 2.9886181