5-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 836681
• 分子式: C18H18ClN7
• 平均质量: 367.83542
• 单一同位素质量: 367.13122129
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)Cn1c(c2cnc(nc2)N(C)C)ncc1
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C18H18ClN7/c1-24(2)18-21-9-12(10-22-18)17-20-7-8-26(17)11-14-16-13(19)5-4-6-15(16)25(3)23-14/h4-10H,11H2,1-3H3
• InChIKey: FXHXYDCIKHSQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{1-[(4-chloro-1-methylindazol-3-yl)methyl]imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.4209979
• LogD (pH = 7.4): 2.8136988
• Log P: 2.8232694
• 摩尔折射率: 124.1763 cm^3
• 极化性: 39.746487 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4