N-[(2-aminopyrimidin-5-yl)methyl]-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methylacetamide

• ChemBase编号: 836531
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C16H25N7O2/c1-4-6-7-13-20-23(16(25)22(13)5-2)11-14(24)21(3)10-12-8-18-15(17)19-9-12/h8-9H,4-7,10-11H2,1-3H3,(H2,17,18,19)
• InChIKey: VJCPFSGYGAFMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-methylacetamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.522828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60080117
• LogD (pH = 7.4): 0.6031603
• Log P: 0.6031905
• 摩尔折射率: 95.16 cm^3
• 极化性: 35.387737 Å^3
• 极化表面积: 108.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.95
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 8