N5-[(6-methoxy-2H-chromen-3-yl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 565879
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc2c(cn1)C(NCC1=Cc3c(OC1)ccc(c3)OC)CCC2)N(C)C
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CNC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C21H26N4O2/c1-25(2)21-23-12-17-18(5-4-6-19(17)24-21)22-11-14-9-15-10-16(26-3)7-8-20(15)27-13-14/h7-10,12,18,22H,4-6,11,13H2,1-3H3
• InChIKey: MCWZYVJGPZGXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(6-methoxy-2H-chromen-3-yl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-[(6-methoxy-2H-chromen-3-yl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-[(6-methoxy-2H-chromen-3-yl)methyl]-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): -0.010449675
• LogD (pH = 7.4): 1.6780558
• Log P: 2.7578366
• 摩尔折射率: 107.7559 cm^3
• 极化性: 40.699127 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.98
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3