4-ethyl-5-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-2-amine

• ChemBase编号: 601430
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: c1(nnn(c1)CCNc1nc(c(cn1)C)CC)C(=O)N1CCSCC1
• Canonical SMILES: CCc1nc(NCCn2nnc(c2)C(=O)N2CCSCC2)ncc1C
• InChI: InChI=1S/C16H23N7OS/c1-3-13-12(2)10-18-16(19-13)17-4-5-23-11-14(20-21-23)15(24)22-6-8-25-9-7-22/h10-11H,3-9H2,1-2H3,(H,17,18,19)
• InChIKey: DSYMAZXOGAIHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-N-{2-[4-(thiomorpholin-4-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.805686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4271885
• LogD (pH = 7.4): 1.4401655
• Log P: 1.4403336
• 摩尔折射率: 112.331 cm^3
• 极化性: 36.773327 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.09
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6