N5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 708694
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc2c(cn1)C(NCc1cc3c(c(c1)OC)OCO3)CCC2)N(C)C
• Canonical SMILES: COc1cc(CNC2CCCc3c2cnc(n3)N(C)C)cc2c1OCO2
• InChI: InChI=1S/C19H24N4O3/c1-23(2)19-21-10-13-14(5-4-6-15(13)22-19)20-9-12-7-16(24-3)18-17(8-12)25-11-26-18/h7-8,10,14,20H,4-6,9,11H2,1-3H3
• InChIKey: PIBDVMOLSTZKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-[(7-methoxy-1,3-benzodioxol-5-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.25554648
• LogD (pH = 7.4): 1.4534047
• Log P: 2.4476583
• 摩尔折射率: 98.9456 cm^3
• 极化性: 37.869473 Å^3
• 极化表面积: 68.74 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.01
• 极化表面积: 68.74 Å^2
• 可自由旋转的化学键: 3