N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 606431
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(n(ccn1)C)SCCNc1cc(N2CCOCC2)ncn1
• Canonical SMILES: Cn1ccnc1SCCNc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H20N6OS/c1-19-4-2-16-14(19)22-9-3-15-12-10-13(18-11-17-12)20-5-7-21-8-6-20/h2,4,10-11H,3,5-9H2,1H3,(H,15,17,18)
• InChIKey: HYQDMSPKCKKODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.016923314
• LogD (pH = 7.4): 1.4101322
• Log P: 1.5606806
• 摩尔折射率: 91.4221 cm^3
• 极化性: 33.087154 Å^3
• 极化表面积: 68.1 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: 1.9
• LOG S: -3.16
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6