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

• ChemBase编号: 833055
• 分子式: C19H17N7
• 平均质量: 343.38518
• 单一同位素质量: 343.15454358
• SMILES: c1(nc(cc(n1)C)NCc1ccc(n2ncnc2)cc1)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2ccc(cc2)n2cncn2)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H17N7/c1-14-9-18(25-19(24-14)16-3-2-8-20-11-16)22-10-15-4-6-17(7-5-15)26-13-21-12-23-26/h2-9,11-13H,10H2,1H3,(H,22,24,25)
• InChIKey: YWVCOPSKHQEIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(pyridin-3-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-(pyridin-3-yl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-methyl-2-pyridin-3-yl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.074896
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9957513
• LogD (pH = 7.4): 2.4998608
• Log P: 2.5122707
• 摩尔折射率: 113.2237 cm^3
• 极化性: 38.452415 Å^3
• 极化表面积: 81.41 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: 2.74
• LOG S: -4.04
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5