4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 431590
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(nn(c1C)CC)C)c1nc(NCc2c(nc(cc2C)C)OC)ncc1
• Canonical SMILES: COc1nc(C)cc(c1CNc1nccc(n1)c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C20H26N6O/c1-7-26-15(5)18(14(4)25-26)17-8-9-21-20(24-17)22-11-16-12(2)10-13(3)23-19(16)27-6/h8-10H,7,11H2,1-6H3,(H,21,22,24)
• InChIKey: BSIKBILJFWKKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.350936
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9086125
• LogD (pH = 7.4): 2.9379683
• Log P: 2.9383533
• 摩尔折射率: 119.8846 cm^3
• 极化性: 41.154488 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.52
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6