N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine

• ChemBase编号: 473162
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: n1c(nncc1c1c2c(ccc1)cccc2)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNc1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H18N6/c1-13-10-14(2)24-19(23-13)12-21-20-25-18(11-22-26-20)17-9-5-7-15-6-3-4-8-16(15)17/h3-11H,12H2,1-2H3,(H,21,25,26)
• InChIKey: HVBXPWZKDIISSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-5-(1-naphthyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 10.997439
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7596796
• LogD (pH = 7.4): 2.7596562
• Log P: 2.7597637
• 摩尔折射率: 103.9104 cm^3
• 极化性: 40.492485 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.49
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4