N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 696027
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(nc(c2ncccc2)ccn1)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(c1nccc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H18N6/c1-3-22-11-10-18-15(22)12-21(2)16-19-9-7-14(20-16)13-6-4-5-8-17-13/h4-11H,3,12H2,1-2H3
• InChIKey: SNTHNSTWWPEILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7613893
• LogD (pH = 7.4): 2.2807903
• Log P: 2.2974725
• 摩尔折射率: 85.8719 cm^3
• 极化性: 33.437504 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: 1.96
• LOG S: -3.11
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5