2-({methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 559268
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1n(cc(n1)CN(Cc1[nH]c(=O)c2c(n1)cccc2)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnn(c1)c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H18N6O/c1-24(11-14-12-25(23-22-14)15-7-3-2-4-8-15)13-18-20-17-10-6-5-9-16(17)19(26)21-18/h2-10,12H,11,13H2,1H3,(H,20,21,26)
• InChIKey: VZVPFKNPZOHYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({methyl[(1-phenyl-1,2,3-triazol-4-yl)methyl]amino}methyl)-3H-quinazolin-4-one
• 别名: 2-({methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}methyl)-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.657043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.143329
• LogD (pH = 7.4): 2.1733625
• Log P: 2.1758265
• 摩尔折射率: 101.628 cm^3
• 极化性: 37.819725 Å^3
• 极化表面积: 75.41 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: 2.36
• LOG S: -3.74
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5