1-(4,7-dimethylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine

• ChemBase编号: 517074
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NCC2CCOCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(CC1)NCC1CCOCC1
• InChI: InChI=1S/C22H32N4O/c1-16-5-6-20-17(2)24-22(25-21(20)14-16)26-10-3-4-19(7-11-26)23-15-18-8-12-27-13-9-18/h5-6,14,18-19,23H,3-4,7-13,15H2,1-2H3
• InChIKey: REYWRNHENJGXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-azepanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03618981
• LogD (pH = 7.4): 0.39695412
• Log P: 3.4395916
• 摩尔折射率: 110.9023 cm^3
• 极化性: 43.598396 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 3.14
• LOG S: -5.04
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4