2-{[methyl(6-phenylpyridazin-3-yl)amino]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 482362
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(c1nnc(cc1)c1ccccc1)C
• Canonical SMILES: CN(c1ccc(nn1)c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H17N5O/c1-25(13-18-21-17-10-6-5-9-15(17)20(26)22-18)19-12-11-16(23-24-19)14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,21,22,26)
• InChIKey: NXHNPVSBFKQYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(6-phenylpyridazin-3-yl)amino]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{[methyl(6-phenylpyridazin-3-yl)amino]methyl}-3H-quinazolin-4-one
• 别名: 2-{[methyl(6-phenyl-3-pyridazinyl)amino]methyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.6496525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9844902
• LogD (pH = 7.4): 2.9840074
• Log P: 2.98615
• 摩尔折射率: 104.1015 cm^3
• 极化性: 38.56902 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.75
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4