1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2-methylprop-2-en-1-yl)azepan-4-amine

• ChemBase编号: 356318
• 分子式: C19H25FN4
• 平均质量: 328.4270032
• 单一同位素质量: 328.20632504
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCC(=C)C)CCC1
• Canonical SMILES: CC(=C)CNC1CCCN(CC1)c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C19H25FN4/c1-13(2)12-21-16-5-4-9-24(10-8-16)19-22-14(3)17-11-15(20)6-7-18(17)23-19/h6-7,11,16,21H,1,4-5,8-10,12H2,2-3H3
• InChIKey: FNELIVASLXUGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2-methylprop-2-en-1-yl)azepan-4-amine
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2-methylprop-2-en-1-yl)azepan-4-amine
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-(2-methyl-2-propen-1-yl)-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3978857
• LogD (pH = 7.4): 1.1186517
• Log P: 3.6216965
• 摩尔折射率: 96.2287 cm^3
• 极化性: 37.577026 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.93
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4