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

• ChemBase编号: 664807
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: c1(c(scn1)CNc1nc(nc(c1)C1CCNCC1)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCc2scnc2c2ccccc2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C20H23N5S/c1-14-24-17(15-7-9-21-10-8-15)11-19(25-14)22-12-18-20(23-13-26-18)16-5-3-2-4-6-16/h2-6,11,13,15,21H,7-10,12H2,1H3,(H,22,24,25)
• InChIKey: IDVBRFRSMXMHHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.520046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.010371932
• LogD (pH = 7.4): 0.95400405
• Log P: 3.4524856
• 摩尔折射率: 107.2464 cm^3
• 极化性: 41.53294 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 2.79
• LOG S: -3.24
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5