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

• ChemBase编号: 771622
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: n1c(c(sc1)CCCNc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NCCCc1scnc1C
• InChI: InChI=1S/C12H16N4OS/c1-9-10(18-8-16-9)4-3-5-13-11-6-12(17-2)15-7-14-11/h6-8H,3-5H2,1-2H3,(H,13,14,15)
• InChIKey: MHZAKZXIJZPGHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.941086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8375176
• LogD (pH = 7.4): 1.9327056
• Log P: 1.9340627
• 摩尔折射率: 73.7129 cm^3
• 极化性: 26.802118 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.46
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6