N,N-dimethyl-5-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)pyrimidin-2-amine

• ChemBase编号: 822743
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(n(Cc2cc(n3nccc3)ccc2)ccn1)c1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H19N7/c1-24(2)19-21-12-16(13-22-19)18-20-8-10-25(18)14-15-5-3-6-17(11-15)26-9-4-7-23-26/h3-13H,14H2,1-2H3
• InChIKey: UNKGRDILIIBIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-(1-{[3-(pyrazol-1-yl)phenyl]methyl}imidazol-2-yl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{1-[3-(1H-pyrazol-1-yl)benzyl]-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): 2.3684664
• LogD (pH = 7.4): 2.7670057
• Log P: 2.7768333
• 摩尔折射率: 113.0243 cm^3
• 极化性: 38.88487 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: 2.57
• LOG S: -3.91
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5