4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 848564
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C15H19N7/c1-4-22-8-7-16-14(22)9-18-15-17-6-5-13(19-15)12-10-21(3)20-11(12)2/h5-8,10H,4,9H2,1-3H3,(H,17,18,19)
• InChIKey: MGRCDSPQZAFEBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(1-ethylimidazol-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.435046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51366645
• LogD (pH = 7.4): 1.036356
• Log P: 1.0532591
• 摩尔折射率: 97.6609 cm^3
• 极化性: 32.81436 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 0.71
• LOG S: -1.97
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5