4-chloro-6-[6-(methoxymethyl)pyrimidin-4-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 750424
• 分子式: C16H15ClN4O
• 平均质量: 314.7695
• 单一同位素质量: 314.0934388
• SMILES: n1c2c(n(c1)CC=C)cc(c1ncnc(c1)COC)cc2Cl
• Canonical SMILES: COCc1ncnc(c1)c1cc(Cl)c2c(c1)n(CC=C)cn2
• InChI: InChI=1S/C16H15ClN4O/c1-3-4-21-10-20-16-13(17)5-11(6-15(16)21)14-7-12(8-22-2)18-9-19-14/h3,5-7,9-10H,1,4,8H2,2H3
• InChIKey: SDMWIPNATAYIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-[6-(methoxymethyl)pyrimidin-4-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-chloro-6-[6-(methoxymethyl)pyrimidin-4-yl]-1-(prop-2-en-1-yl)-1,3-benzodiazole
• 别名: 1-allyl-4-chloro-6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8399544
• LogD (pH = 7.4): 2.8846788
• Log P: 2.8852885
• 摩尔折射率: 86.3061 cm^3
• 极化性: 35.36608 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.16
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5