N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 710056
• 分子式: C15H22N6S
• 平均质量: 318.44038
• 单一同位素质量: 318.16266573
• SMILES: c1(n(ccn1)C)SCCNC1CCN(c2ncccn2)CC1
• Canonical SMILES: Cn1ccnc1SCCNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H22N6S/c1-20-11-7-19-15(20)22-12-8-16-13-3-9-21(10-4-13)14-17-5-2-6-18-14/h2,5-7,11,13,16H,3-4,8-10,12H2,1H3
• InChIKey: WSKGZJJUEQXFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8509415
• LogD (pH = 7.4): -0.69201005
• Log P: 1.4400321
• 摩尔折射率: 91.6292 cm^3
• 极化性: 34.603916 Å^3
• 极化表面积: 58.87 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: 2.08
• LOG S: -2.29
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6