N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 581198
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(c1nc(nc(c1)C1CNCCC1)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H26N6/c1-15-24-19(17-9-6-10-22-12-17)11-20(25-15)27(2)14-18-13-23-26-21(18)16-7-4-3-5-8-16/h3-5,7-8,11,13,17,22H,6,9-10,12,14H2,1-2H3,(H,23,26)
• InChIKey: ASTXCQSAUAKJSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.471324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39623195
• LogD (pH = 7.4): 1.5562713
• Log P: 3.8234475
• 摩尔折射率: 110.0221 cm^3
• 极化性: 42.425266 Å^3
• 极化表面积: 69.73 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: 3.09
• LOG S: -3.47
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5