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

• ChemBase编号: 532509
• 分子式: C13H20N8OS
• 平均质量: 336.4159
• 单一同位素质量: 336.1480783
• SMILES: c1(nc(cc(n1)C)NCCSc1n(nnn1)C)N1CCOCC1
• Canonical SMILES: Cc1cc(NCCSc2nnnn2C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C13H20N8OS/c1-10-9-11(14-3-8-23-13-17-18-19-20(13)2)16-12(15-10)21-4-6-22-7-5-21/h9H,3-8H2,1-2H3,(H,14,15,16)
• InChIKey: QBXWERACCPJUQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.70588124
• LogD (pH = 7.4): 0.5747343
• Log P: 1.0506392
• 摩尔折射率: 105.2712 cm^3
• 极化性: 33.176964 Å^3
• 极化表面积: 93.88 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: 1.78
• LOG S: -3.17
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6