6-cyclopropyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 677177
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(n(ccn1)CC)CN(c1cc(C2CC2)ncn1)C
• Canonical SMILES: CCn1ccnc1CN(c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C14H19N5/c1-3-19-7-6-15-14(19)9-18(2)13-8-12(11-4-5-11)16-10-17-13/h6-8,10-11H,3-5,9H2,1-2H3
• InChIKey: ZRRFGOZFDYRBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[(1-ethylimidazol-2-yl)methyl]-N-methylpyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0861144
• LogD (pH = 7.4): 1.9008325
• Log P: 1.9230568
• 摩尔折射率: 75.9948 cm^3
• 极化性: 28.082232 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.76
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5