N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-4-methylpyrimidin-2-amine

• ChemBase编号: 509130
• 分子式: C12H16N4S
• 平均质量: 248.34724
• 单一同位素质量: 248.10956753
• SMILES: n1c(c(sc1CC)CNc1nc(ccn1)C)C
• Canonical SMILES: CCc1nc(c(s1)CNc1nccc(n1)C)C
• InChI: InChI=1S/C12H16N4S/c1-4-11-16-9(3)10(17-11)7-14-12-13-6-5-8(2)15-12/h5-6H,4,7H2,1-3H3,(H,13,14,15)
• InChIKey: OSKXXGHPGCCBED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7774209
• LogD (pH = 7.4): 1.80301
• Log P: 1.8033458
• 摩尔折射率: 70.7178 cm^3
• 极化性: 26.021875 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.0
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4