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

• ChemBase编号: 821217
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc2c(cn1)C(NCc1c(ccc(c1)OC)OC)CCC2)N(C)C
• Canonical SMILES: COc1ccc(cc1CNC1CCCc2c1cnc(n2)N(C)C)OC
• InChI: InChI=1S/C19H26N4O2/c1-23(2)19-21-12-15-16(6-5-7-17(15)22-19)20-11-13-10-14(24-3)8-9-18(13)25-4/h8-10,12,16,20H,5-7,11H2,1-4H3
• InChIKey: SMQKPJCJNCXKCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.206726
• LogD (pH = 7.4): 1.9409331
• Log P: 2.6667535
• 摩尔折射率: 99.6419 cm^3
• 极化性: 37.908672 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.44
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3