N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}quinazolin-4-amine

• ChemBase编号: 472591
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(nc(nc2c1cccc2)CN(Cc1nocc1)C)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(c1nc(CN(Cc2nocc2)C)nc2c1cccc2)C
• InChI: InChI=1S/C24H27N5O3/c1-28(15-18-11-12-32-27-18)16-23-25-20-8-6-5-7-19(20)24(26-23)29(2)14-17-9-10-21(30-3)22(13-17)31-4/h5-13H,14-16H2,1-4H3
• InChIKey: VOLGXMAGKSHXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}quinazolin-4-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}quinazolin-4-amine
• 别名: N-(3,4-dimethoxybenzyl)-2-{[(3-isoxazolylmethyl)(methyl)amino]methyl}-N-methyl-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2976317
• LogD (pH = 7.4): 4.3430686
• Log P: 4.34368
• 摩尔折射率: 124.6674 cm^3
• 极化性: 48.11809 Å^3
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.78
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 7