2-{2-[2-(3,5-dichloropyridin-4-yl)-1H-imidazol-1-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 368248
• 分子式: C18H13Cl2N5O
• 平均质量: 386.23472
• 单一同位素质量: 385.04971542
• SMILES: c1(c2c(Cl)cncc2Cl)n(ccn1)CCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: Clc1cncc(c1c1nccn1CCc1nc2ccccc2c(=O)[nH]1)Cl
• InChI: InChI=1S/C18H13Cl2N5O/c19-12-9-21-10-13(20)16(12)17-22-6-8-25(17)7-5-15-23-14-4-2-1-3-11(14)18(26)24-15/h1-4,6,8-10H,5,7H2,(H,23,24,26)
• InChIKey: KJSBIAXSWLROMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(3,5-dichloropyridin-4-yl)-1H-imidazol-1-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{2-[2-(3,5-dichloropyridin-4-yl)imidazol-1-yl]ethyl}-3H-quinazolin-4-one
• 别名: 2-{2-[2-(3,5-dichloropyridin-4-yl)-1H-imidazol-1-yl]ethyl}quinazolin-4(3H)-one

理论计算性质

JChem

• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.891163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4663923
• LogD (pH = 7.4): 2.7971666
• Log P: 2.8054214
• 摩尔折射率: 111.994 cm^3
• 极化性: 38.20106 Å^3

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.63