N-[(1-methylpiperidin-2-yl)methyl]-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine

• ChemBase编号: 583410
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1c(nncc1c1c2c(ccc1)cccc2)NCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CNc1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H23N5/c1-25-12-5-4-9-16(25)13-21-20-23-19(14-22-24-20)18-11-6-8-15-7-2-3-10-17(15)18/h2-3,6-8,10-11,14,16H,4-5,9,12-13H2,1H3,(H,21,23,24)
• InChIKey: PKOOAACIVUSNQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.398312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2851941
• LogD (pH = 7.4): 2.0337746
• Log P: 3.17286
• 摩尔折射率: 103.7711 cm^3
• 极化性: 41.05691 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -3.79
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4