7-fluoro-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]quinazolin-4-amine

• ChemBase编号: 716250
• 分子式: C14H14FN5
• 平均质量: 271.2928632
• 单一同位素质量: 271.12332369
• SMILES: c1(c2c(ncn1)cc(cc2)F)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C14H14FN5/c1-9-6-16-13(19-9)7-20(2)14-11-4-3-10(15)5-12(11)17-8-18-14/h3-6,8H,7H2,1-2H3,(H,16,19)
• InChIKey: ZNDORIGEACBDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 7-fluoro-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]quinazolin-4-amine
• 别名: 7-fluoro-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 14.0006075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4272048
• LogD (pH = 7.4): 2.06123
• Log P: 2.0808055
• 摩尔折射率: 75.2449 cm^3
• 极化性: 28.689837 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.33
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3