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

• ChemBase编号: 350302
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc2c(cn1)C(NCc1c(c3occc3)cccc1)CCC2)N(C)C
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NCc1ccccc1c1ccco1)C
• InChI: InChI=1S/C21H24N4O/c1-25(2)21-23-14-17-18(9-5-10-19(17)24-21)22-13-15-7-3-4-8-16(15)20-11-6-12-26-20/h3-4,6-8,11-12,14,18,22H,5,9-10,13H2,1-2H3
• InChIKey: LNOTVZIDPCDXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-{[2-(furan-2-yl)phenyl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-{[2-(furan-2-yl)phenyl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-[2-(2-furyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6717183
• LogD (pH = 7.4): 2.1729639
• Log P: 3.689568
• 摩尔折射率: 104.2426 cm^3
• 极化性: 40.72172 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.56
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 4