N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 485654
• 分子式: C22H25N7
• 平均质量: 387.4808
• 单一同位素质量: 387.21714384
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCc1cnn(c1)Cc1ccccc1)C
• InChI: InChI=1S/C22H25N7/c1-4-29-17(3)21(16(2)27-29)20-10-11-23-22(26-20)24-12-19-13-25-28(15-19)14-18-8-6-5-7-9-18/h5-11,13,15H,4,12,14H2,1-3H3,(H,23,24,26)
• InChIKey: QFQZMKRFGGMEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.410609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2234979
• LogD (pH = 7.4): 3.2267396
• Log P: 3.2267811
• 摩尔折射率: 139.1481 cm^3
• 极化性: 44.177025 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.34
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7