6-methoxy-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 720925
• 分子式: C14H19N7O2S
• 平均质量: 349.41136
• 单一同位素质量: 349.13209388
• SMILES: c1(nnn(c1)CCNc1ncnc(c1)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1ncnc(c1)NCCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C14H19N7O2S/c1-23-13-8-12(16-10-17-13)15-2-3-21-9-11(18-19-21)14(22)20-4-6-24-7-5-20/h8-10H,2-7H2,1H3,(H,15,16,17)
• InChIKey: RGIPNIHKEOHMJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-{2-[4-(thiomorpholin-4-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.678486
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.35554975
• LogD (pH = 7.4): 0.44617406
• Log P: 0.447464
• 摩尔折射率: 105.2156 cm^3
• 极化性: 33.978737 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.31
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6