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

• ChemBase编号: 405742
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C17H26N6/c1-4-15-13(3)16(21-17(18)20-15)22-7-5-14(6-8-22)11-23-10-12(2)9-19-23/h9-10,14H,4-8,11H2,1-3H3,(H2,18,20,21)
• InChIKey: CNESFEQKBCSYQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.783283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4359517
• LogD (pH = 7.4): 2.7410069
• Log P: 3.159189
• 摩尔折射率: 106.654 cm^3
• 极化性: 34.590416 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.69
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4