N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 488979
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nc(NC(c2n(ncc2)C)COC)cc(n1)C)N1CCCCC1
• Canonical SMILES: COCC(c1ccnn1C)Nc1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C17H26N6O/c1-13-11-16(21-17(19-13)23-9-5-4-6-10-23)20-14(12-24-3)15-7-8-18-22(15)2/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,19,20,21)
• InChIKey: WGVWPUSCLGEHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-6-methyl-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.6

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.258404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22893782
• LogD (pH = 7.4): 1.5219194
• Log P: 1.9706632
• 摩尔折射率: 108.4449 cm^3
• 极化性: 35.44392 Å^3
• 极化表面积: 68.1 Å^2