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

• ChemBase编号: 567447
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: c1(nnn(c1)Cc1ncc(nc1)C)c1cnc(nc1)NCc1ccccc1
• Canonical SMILES: Cc1cnc(cn1)Cn1nnc(c1)c1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H18N8/c1-14-7-21-17(11-20-14)12-27-13-18(25-26-27)16-9-23-19(24-10-16)22-8-15-5-3-2-4-6-15/h2-7,9-11,13H,8,12H2,1H3,(H,22,23,24)
• InChIKey: JRIMJFWDNSITEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.17027
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5075384
• LogD (pH = 7.4): 1.5077995
• Log P: 1.507803
• 摩尔折射率: 113.8674 cm^3
• 极化性: 39.32901 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6