N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 495025
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H21N7/c1-5-23-10-17-8-13(23)9-19-16-18-7-6-14(20-16)15-11(2)21-22(4)12(15)3/h6-8,10H,5,9H2,1-4H3,(H,18,19,20)
• InChIKey: KAHBIOQMMWKQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.959855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6203224
• LogD (pH = 7.4): 1.0668033
• Log P: 1.099655
• 摩尔折射率: 103.3611 cm^3
• 极化性: 34.575775 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: 0.68
• LOG S: -2.05
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 9