N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine

• ChemBase编号: 582289
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(nn(c1)CC)C)CN(c1nc2c(c(n1)C)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N(Cc1cn(nc1C)CC)C
• InChI: InChI=1S/C18H23N5O/c1-6-23-11-14(12(2)21-23)10-22(4)18-19-13(3)16-8-7-15(24-5)9-17(16)20-18/h7-9,11H,6,10H2,1-5H3
• InChIKey: GUBMIPCFUGFEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine
• IUPAC传统名: N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine
• 别名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-methoxy-N,4-dimethylquinazolin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6470325
• LogD (pH = 7.4): 2.823309
• Log P: 2.8261027
• 摩尔折射率: 107.0859 cm^3
• 极化性: 36.912125 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.7
• LOG S: -3.88
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5