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

• ChemBase编号: 546889
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(nnc[nH]1)C1CCN(Cc2cnc(nc2)NCc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C19H23N7/c1-2-4-15(5-3-1)10-20-19-21-11-16(12-22-19)13-26-8-6-17(7-9-26)18-23-14-24-25-18/h1-5,11-12,14,17H,6-10,13H2,(H,20,21,22)(H,23,24,25)
• InChIKey: CICJHRATBFZQQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8049965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0736029
• LogD (pH = 7.4): 0.6392277
• Log P: 1.1810147
• 摩尔折射率: 105.4253 cm^3
• 极化性: 38.405937 Å^3
• 极化表面积: 82.62 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.65
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6