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

• ChemBase编号: 825906
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2c(n3nccc3)cccc2)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C21H23N7/c1-15-20(16(2)27(4)25-15)18-10-12-22-21(24-18)26(3)14-17-8-5-6-9-19(17)28-13-7-11-23-28/h5-13H,14H2,1-4H3
• InChIKey: BQLMPADPBLBBJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4360423
• LogD (pH = 7.4): 3.4386904
• Log P: 3.4387243
• 摩尔折射率: 123.48 cm^3
• 极化性: 43.105568 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 2.77
• LOG S: -4.29
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5