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

• ChemBase编号: 537054
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: n1c(c(sc1CNc1nc(c2cc3c(cc2)cccc3)cnn1)C)C
• Canonical SMILES: Cc1sc(nc1C)CNc1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H17N5S/c1-12-13(2)25-18(22-12)11-20-19-23-17(10-21-24-19)16-8-7-14-5-3-4-6-15(14)9-16/h3-10H,11H2,1-2H3,(H,20,23,24)
• InChIKey: KHGBUTRSXDEKMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.447986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4770408
• LogD (pH = 7.4): 3.4776993
• Log P: 3.4777455
• 摩尔折射率: 102.7356 cm^3
• 极化性: 40.012466 Å^3
• 极化表面积: 63.59 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: 3.85
• LOG S: -5.83
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4