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

• ChemBase编号: 552663
• 分子式: C11H14N4OS
• 平均质量: 250.32006
• 单一同位素质量: 250.08883209
• SMILES: n1c(c(sc1)CCNc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NCCc1scnc1C
• InChI: InChI=1S/C11H14N4OS/c1-8-9(17-7-15-8)3-4-12-10-5-11(16-2)14-6-13-10/h5-7H,3-4H2,1-2H3,(H,12,13,14)
• InChIKey: DOHDXHAAXOQBDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.605492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3938395
• LogD (pH = 7.4): 1.4881501
• Log P: 1.4894941
• 摩尔折射率: 69.0683 cm^3
• 极化性: 24.970726 Å^3
• 极化表面积: 59.93 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: 2.35
• LOG S: -3.03
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5