N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 641152
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1c(ncnc1NCCSCc1oc(cc1)CN(C)C)C1CCNCC1
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNc1ncnc(c1)C1CCNCC1)C
• InChI: InChI=1S/C19H29N5OS/c1-24(2)12-16-3-4-17(25-16)13-26-10-9-21-19-11-18(22-14-23-19)15-5-7-20-8-6-15/h3-4,11,14-15,20H,5-10,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: PYTRZEDQQHSTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2316794
• LogD (pH = 7.4): -1.7027903
• Log P: 1.5307205
• 摩尔折射率: 111.0055 cm^3
• 极化性: 41.69272 Å^3
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.48
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 9