6-methoxy-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 846413
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1c(scc1CCNc1ncnc(c1)OC)c1ccncc1
• Canonical SMILES: COc1ncnc(c1)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C15H15N5OS/c1-21-14-8-13(18-10-19-14)17-7-4-12-9-22-15(20-12)11-2-5-16-6-3-11/h2-3,5-6,8-10H,4,7H2,1H3,(H,17,18,19)
• InChIKey: NADIRAVSZWXDAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.557362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9650147
• LogD (pH = 7.4): 2.0612373
• Log P: 2.0626056
• 摩尔折射率: 96.9492 cm^3
• 极化性: 32.55401 Å^3
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.69
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6