6-methyl-2-{[2-(4H-1,2,4-triazol-4-yl)ethyl]amino}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 366763
• 分子式: C9H12N6O
• 平均质量: 220.23118
• 单一同位素质量: 220.10725903
• SMILES: [nH]1c(nc(cc1=O)C)NCCn1cnnc1
• Canonical SMILES: Cc1nc(NCCn2cnnc2)[nH]c(=O)c1
• InChI: InChI=1S/C9H12N6O/c1-7-4-8(16)14-9(13-7)10-2-3-15-5-11-12-6-15/h4-6H,2-3H2,1H3,(H2,10,13,14,16)
• InChIKey: DEQYKZCWCQYEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-(4H-1,2,4-triazol-4-yl)ethyl]amino}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{[2-(1,2,4-triazol-4-yl)ethyl]amino}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{[2-(4H-1,2,4-triazol-4-yl)ethyl]amino}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.1016445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.420823
• LogD (pH = 7.4): -1.36782
• Log P: -1.3593055
• 摩尔折射率: 60.8989 cm^3
• 极化性: 21.254711 Å^3
• 极化表面积: 84.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.57
• LOG S: -0.78
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4