1-(6-fluoro-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)azepan-4-amine

• ChemBase编号: 473703
• 分子式: C20H23FN4S
• 平均质量: 370.4868232
• 单一同位素质量: 370.16274598
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCc2sccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NCc1cccs1
• InChI: InChI=1S/C20H23FN4S/c1-14-18-12-15(21)6-7-19(18)24-20(23-14)25-9-2-4-16(8-10-25)22-13-17-5-3-11-26-17/h3,5-7,11-12,16,22H,2,4,8-10,13H2,1H3
• InChIKey: WPIQCHGMASKVJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1120791
• LogD (pH = 7.4): 2.2443807
• Log P: 4.28444
• 摩尔折射率: 104.2865 cm^3
• 极化性: 40.527206 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: 4.23
• LOG S: -5.66
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4