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

• ChemBase编号: 667209
• 分子式: C22H29FN4
• 平均质量: 368.4908632
• 单一同位素质量: 368.23762517
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NC(C2CC2)C2CC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NC(C1CC1)C1CC1
• InChI: InChI=1S/C22H29FN4/c1-14-19-13-17(23)8-9-20(19)26-22(24-14)27-11-2-3-18(10-12-27)25-21(15-4-5-15)16-6-7-16/h8-9,13,15-16,18,21,25H,2-7,10-12H2,1H3
• InChIKey: ZEBIGBHORLMQHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0226506
• LogD (pH = 7.4): 1.1820285
• Log P: 4.268007
• 摩尔折射率: 106.3382 cm^3
• 极化性: 41.881874 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.54
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5