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

• ChemBase编号: 739896
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c([nH]nc1C)C1CN(Cc2cnc(nc2)NCc2ccccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H25N7/c1-15-24-19(26-25-15)18-8-5-9-27(14-18)13-17-11-22-20(23-12-17)21-10-16-6-3-2-4-7-16/h2-4,6-7,11-12,18H,5,8-10,13-14H2,1H3,(H,21,22,23)(H,24,25,26)
• InChIKey: AFFLEJYJGZQJHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.432322
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.28569695
• LogD (pH = 7.4): 2.0280228
• Log P: 2.5894234
• 摩尔折射率: 109.5862 cm^3
• 极化性: 40.15736 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: 1.43
• LOG S: -2.06
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6