5-(naphthalen-2-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 465952
• 分子式: C23H23N7
• 平均质量: 397.47562
• 单一同位素质量: 397.20149377
• SMILES: N1(c2ncccn2)CC(CNc2nc(c3cc4c(cc3)cccc4)cnn2)CCC1
• Canonical SMILES: c1cnc(nc1)N1CCCC(C1)CNc1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H23N7/c1-2-7-19-13-20(9-8-18(19)6-1)21-15-27-29-22(28-21)26-14-17-5-3-12-30(16-17)23-24-10-4-11-25-23/h1-2,4,6-11,13,15,17H,3,5,12,14,16H2,(H,26,28,29)
• InChIKey: VMBUHUSATKHXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(naphthalen-2-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(naphthalen-2-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(2-naphthyl)-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.766489
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4170818
• LogD (pH = 7.4): 3.4194117
• Log P: 3.4194415
• 摩尔折射率: 121.2189 cm^3
• 极化性: 46.569893 Å^3
• 极化表面积: 79.72 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: 4.19
• LOG S: -6.54
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 5