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

• ChemBase编号: 579438
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(n(ccn1)CCc1ncccc1)c1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1CCc1ccccn1)C
• InChI: InChI=1S/C16H18N6/c1-21(2)16-19-11-13(12-20-16)15-18-8-10-22(15)9-6-14-5-3-4-7-17-14/h3-5,7-8,10-12H,6,9H2,1-2H3
• InChIKey: OOUBVBVPUHZSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{1-[2-(pyridin-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{1-[2-(pyridin-2-yl)ethyl]imidazol-2-yl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-[1-(2-pyridin-2-ylethyl)-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): 1.1269101
• LogD (pH = 7.4): 1.777122
• Log P: 1.791827
• 摩尔折射率: 96.6829 cm^3
• 极化性: 32.666016 Å^3
• 极化表面积: 59.73 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: 1.59
• LOG S: -1.41
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5