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

• ChemBase编号: 613603
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c1(c(n(nc1)CCC)C)c1nc(NCc2c(n(nc2C)CC)C)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H27N7/c1-6-10-26-15(5)17(12-22-26)18-8-9-20-19(23-18)21-11-16-13(3)24-25(7-2)14(16)4/h8-9,12H,6-7,10-11H2,1-5H3,(H,20,21,23)
• InChIKey: IGSIMAZBJNZYEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.57668
• LogD (pH = 7.4): 2.5811427
• Log P: 2.5811996
• 摩尔折射率: 128.9578 cm^3
• 极化性: 40.01775 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7