N,N-dimethyl-5-{1-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine

• ChemBase编号: 675291
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n1(c(c2cnc(nc2)N(C)C)ncc1)C(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1C(c1cnn(c1)c1ccccc1)C)C
• InChI: InChI=1S/C20H21N7/c1-15(17-13-24-27(14-17)18-7-5-4-6-8-18)26-10-9-21-19(26)16-11-22-20(23-12-16)25(2)3/h4-15H,1-3H3
• InChIKey: UNSHQHCWYDPZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{1-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{1-[1-(1-phenylpyrazol-4-yl)ethyl]imidazol-2-yl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{1-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7979252
• LogD (pH = 7.4): 3.1841192
• Log P: 3.1934083
• 摩尔折射率: 117.4431 cm^3
• 极化性: 40.729065 Å^3
• 极化表面积: 64.66 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: 2.91
• LOG S: -4.31
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5