3-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 790050
• 分子式: C11H16N6O2
• 平均质量: 264.28374
• 单一同位素质量: 264.13347378
• SMILES: n1(c(=O)[nH]nc1CCNc1ncnc(c1)COC)C
• Canonical SMILES: COCc1ncnc(c1)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C11H16N6O2/c1-17-10(15-16-11(17)18)3-4-12-9-5-8(6-19-2)13-7-14-9/h5,7H,3-4,6H2,1-2H3,(H,16,18)(H,12,13,14)
• InChIKey: FIZMCCGXYVEHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)-4-methyl-2H-1,2,4-triazol-3-one
• 别名: 5-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.971854
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34003016
• LogD (pH = 7.4): -0.32490614
• Log P: -0.32362086
• 摩尔折射率: 70.4771 cm^3
• 极化性: 25.69045 Å^3
• 极化表面积: 91.74 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: 2
• Log P: -1.71
• LOG S: -1.6
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6