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

• ChemBase编号: 864069
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1(ncc(c1)C)C(CNc1nc(nc(c1)C1CCNCC1)C)C
• Canonical SMILES: Cc1cnn(c1)C(CNc1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C17H26N6/c1-12-9-20-23(11-12)13(2)10-19-17-8-16(21-14(3)22-17)15-4-6-18-7-5-15/h8-9,11,13,15,18H,4-7,10H2,1-3H3,(H,19,21,22)
• InChIKey: UCJIARNZPVUOEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.786703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4687332
• LogD (pH = 7.4): -0.4963309
• Log P: 2.0024238
• 摩尔折射率: 105.3295 cm^3
• 极化性: 34.975494 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 1.75
• LOG S: -1.98
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5