5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-{[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 661963
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(c2nc(ncc2C)NCc2cc(n3ncnc3)ccc2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCc1cccc(c1)n1cncn1
• InChI: InChI=1S/C18H18N8/c1-13-9-20-18(24-17(13)16-6-7-22-25(16)2)21-10-14-4-3-5-15(8-14)26-12-19-11-23-26/h3-9,11-12H,10H2,1-2H3,(H,20,21,24)
• InChIKey: FLXLMCZKZZZJCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.21592
• LogD (pH = 7.4): 2.2193854
• Log P: 2.2194297
• 摩尔折射率: 113.5968 cm^3
• 极化性: 38.590523 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.71
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5