2,5,6-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 569500
• 分子式: C12H16N4S
• 平均质量: 248.34724
• 单一同位素质量: 248.10956753
• SMILES: c1(nc(nc(c1C)C)C)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C12H16N4S/c1-7-8(2)14-9(3)15-12(7)13-5-11-6-17-10(4)16-11/h6H,5H2,1-4H3,(H,13,14,15)
• InChIKey: FCQBNYNGMHQYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• Log P: 2.16
• LOG S: -2.86
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 71.2262 cm^3
• 极化性: 25.948357 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.71872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7742819
• LogD (pH = 7.4): 2.0088944
• Log P: 2.1153755