8-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 691740
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: n1(c(=O)c2c(nc1)c(ccc2)C)Cc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)Cn1cnc2c(c1=O)cccc2C
• InChI: InChI=1S/C14H14N4O/c1-9-4-3-5-11-13(9)16-8-18(14(11)19)7-12-15-6-10(2)17-12/h3-6,8H,7H2,1-2H3,(H,15,17)
• InChIKey: AKOZGLYXQQLUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]quinazolin-4-one
• 别名: 8-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.988655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.010997198
• LogD (pH = 7.4): 1.11503
• Log P: 1.2723789
• 摩尔折射率: 74.3232 cm^3
• 极化性: 26.764587 Å^3
• 极化表面积: 61.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.81
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2