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

• ChemBase编号: 611449
• 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(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H21N7/c1-5-23-9-8-17-14(23)10-19-16-18-7-6-13(20-16)15-11(2)21-22(4)12(15)3/h6-9H,5,10H2,1-4H3,(H,18,19,20)
• InChIKey: SJYBPBSULCXLPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.435572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7122266
• LogD (pH = 7.4): 1.2359046
• Log P: 1.2528204
• 摩尔折射率: 102.8106 cm^3
• 极化性: 34.576603 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: 5