N4-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 715074
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: n1c(cc(nc1N)NCc1n(c(nc1)SC)C)N1CCOCC1
• Canonical SMILES: CSc1ncc(n1C)CNc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C14H21N7OS/c1-20-10(9-17-14(20)23-2)8-16-11-7-12(19-13(15)18-11)21-3-5-22-6-4-21/h7,9H,3-6,8H2,1-2H3,(H3,15,16,18,19)
• InChIKey: GUILZCSHVZNDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.025011
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.08357617
• LogD (pH = 7.4): 1.3872991
• Log P: 1.5129795
• 摩尔折射率: 96.2664 cm^3
• 极化性: 34.238037 Å^3
• 极化表面积: 94.12 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: 1.49
• LOG S: -2.92
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5