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

• ChemBase编号: 678787
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c1(nc(cc(n1)C)NCc1sc(nc1CC)C)c1cnccc1
• Canonical SMILES: CCc1nc(sc1CNc1cc(C)nc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H19N5S/c1-4-14-15(23-12(3)21-14)10-19-16-8-11(2)20-17(22-16)13-6-5-7-18-9-13/h5-9H,4,10H2,1-3H3,(H,19,20,22)
• InChIKey: QLGFYFVSTFRHTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.303532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.574793
• LogD (pH = 7.4): 3.0770907
• Log P: 3.089325
• 摩尔折射率: 104.3395 cm^3
• 极化性: 35.383892 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.14
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5