N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 585278
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2cnc3n(c2=O)ccs3)cc(n1)C
• InChI: InChI=1S/C18H22N6O2S/c1-3-4-5-14-22-12(2)10-15(23-14)19-6-7-20-16(25)13-11-21-18-24(17(13)26)8-9-27-18/h8-11H,3-7H2,1-2H3,(H,20,25)(H,19,22,23)
• InChIKey: NAEJFWHBVMRPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.613828
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2745597
• LogD (pH = 7.4): 2.5649345
• Log P: 2.685747
• 摩尔折射率: 106.9139 cm^3
• 极化性: 39.63513 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.55
• 极化表面积: 101.28 Å^2
• 可自由旋转的化学键: 8