N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 642997
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1c[nH]nc1c1ccccc1)C)C
• InChI: InChI=1S/C20H21N7/c1-13-18(14(2)27(3)26-13)17-9-10-21-20(24-17)22-11-16-12-23-25-19(16)15-7-5-4-6-8-15/h4-10,12H,11H2,1-3H3,(H,23,25)(H,21,22,24)
• InChIKey: DFUJQZXZZZIKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.126943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0514958
• LogD (pH = 7.4): 3.0548565
• Log P: 3.0548997
• 摩尔折射率: 119.3351 cm^3
• 极化性: 41.95737 Å^3
• 极化表面积: 84.31 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: 2.2
• LOG S: -3.7
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5