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

• ChemBase编号: 316171
• 分子式: C15H20FN5OS
• 平均质量: 337.4156032
• 单一同位素质量: 337.13725951
• SMILES: n1c(c(cnc1NCc1sc(nc1CC)C)F)N1CCOCC1
• Canonical SMILES: CCc1nc(sc1CNc1ncc(c(n1)N1CCOCC1)F)C
• InChI: InChI=1S/C15H20FN5OS/c1-3-12-13(23-10(2)19-12)9-18-15-17-8-11(16)14(20-15)21-4-6-22-7-5-21/h8H,3-7,9H2,1-2H3,(H,17,18,20)
• InChIKey: NLRSMBRLJYSCMJ-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]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.59551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1487832
• LogD (pH = 7.4): 2.296406
• Log P: 2.2986786
• 摩尔折射率: 90.1593 cm^3
• 极化性: 32.495205 Å^3
• 极化表面积: 63.17 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: 2.52
• LOG S: -3.81
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5