N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 557552
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: n1(c(nnc1C)SCCNc1cc(N2CCOCC2)ncn1)CC
• Canonical SMILES: CCn1c(SCCNc2ncnc(c2)N2CCOCC2)nnc1C
• InChI: InChI=1S/C15H23N7OS/c1-3-22-12(2)19-20-15(22)24-9-4-16-13-10-14(18-11-17-13)21-5-7-23-8-6-21/h10-11H,3-9H2,1-2H3,(H,16,17,18)
• InChIKey: NGYRJRYFOMPHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3203211
• LogD (pH = 7.4): 0.93243396
• Log P: 1.0801017
• 摩尔折射率: 100.8276 cm^3
• 极化性: 35.832626 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.74
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7