N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 754814
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c1(nc(sc1C)C)C(Nc1nc(c2cn(nc2)C)c(cn1)C)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C16H20N6S/c1-9-6-17-16(21-14(9)13-7-18-22(5)8-13)19-10(2)15-11(3)23-12(4)20-15/h6-8,10H,1-5H3,(H,17,19,21)
• InChIKey: ATUXRPGSGBIIHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.991964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9734595
• LogD (pH = 7.4): 2.9780257
• Log P: 2.9780843
• 摩尔折射率: 104.8606 cm^3
• 极化性: 35.53608 Å^3
• 极化表面积: 68.52 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: 2.16
• LOG S: -3.44
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4