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

• ChemBase编号: 538761
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1(ncc(c1)CNc1nc(nc(c1)C1CCNCC1)C)Cc1ccccc1
• Canonical SMILES: Cc1nc(NCc2cnn(c2)Cc2ccccc2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C21H26N6/c1-16-25-20(19-7-9-22-10-8-19)11-21(26-16)23-12-18-13-24-27(15-18)14-17-5-3-2-4-6-17/h2-6,11,13,15,19,22H,7-10,12,14H2,1H3,(H,23,25,26)
• InChIKey: JVEZYLVDWNHMGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.130064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7156279
• LogD (pH = 7.4): 0.25053552
• Log P: 2.7490766
• 摩尔折射率: 121.0057 cm^3
• 极化性: 40.96401 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.0
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6