N5-[(2-fluoro-5-methoxyphenyl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 530082
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(nc2c(cn1)C(NCc1c(ccc(c1)OC)F)CCC2)N(C)C
• Canonical SMILES: COc1ccc(c(c1)CNC1CCCc2c1cnc(n2)N(C)C)F
• InChI: InChI=1S/C18H23FN4O/c1-23(2)18-21-11-14-16(5-4-6-17(14)22-18)20-10-12-9-13(24-3)7-8-15(12)19/h7-9,11,16,20H,4-6,10H2,1-3H3
• InChIKey: PMQJDRASMUTGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(2-fluoro-5-methoxyphenyl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-[(2-fluoro-5-methoxyphenyl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-(2-fluoro-5-methoxybenzyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydro-2,5-quinazolinediamine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.29
• LOG S: -3.6
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.60411215
• LogD (pH = 7.4): 2.3314745
• Log P: 2.9671268
• 摩尔折射率: 93.3951 cm^3
• 极化性: 35.05283 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1