2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 789874
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N6O2/c1-14-3-4-15-16(11-14)23-17(22-15)12-27-13-18(26)24-7-9-25(10-8-24)19-20-5-2-6-21-19/h2-6,11H,7-10,12-13H2,1H3,(H,22,23)
• InChIKey: JNNGTHZRQXNRSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 6-methyl-2-{[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.220801
• LogD (pH = 7.4): 1.3321073
• Log P: 1.3337768
• 摩尔折射率: 101.7629 cm^3
• 极化性: 39.41234 Å^3
• 极化表面积: 87.24 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: 2.54
• LOG S: -4.04
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5