N5-{[2-(difluoromethoxy)phenyl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 324831
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: c1(nc2c(cn1)C(NCc1c(OC(F)F)cccc1)CCC2)N(C)C
• Canonical SMILES: FC(Oc1ccccc1CNC1CCCc2c1cnc(n2)N(C)C)F
• InChI: InChI=1S/C18H22F2N4O/c1-24(2)18-22-11-13-14(7-5-8-15(13)23-18)21-10-12-6-3-4-9-16(12)25-17(19)20/h3-4,6,9,11,14,17,21H,5,7-8,10H2,1-2H3
• InChIKey: YKKISIZDWBEBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-{[2-(difluoromethoxy)phenyl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-{[2-(difluoromethoxy)phenyl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-[2-(difluoromethoxy)benzyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydro-2,5-quinazolinediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2058356
• LogD (pH = 7.4): 2.9388063
• Log P: 3.751183
• 摩尔折射率: 93.1876 cm^3
• 极化性: 34.82874 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.26
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5