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

• ChemBase编号: 406556
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: [nH]1c(n[nH]c1=O)C(Nc1nc(c2c(nc(cc2)C)C)ccn1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H17N7O/c1-8-4-5-11(9(2)17-8)12-6-7-16-14(19-12)18-10(3)13-20-15(23)22-21-13/h4-7,10H,1-3H3,(H,16,18,19)(H2,20,21,22,23)
• InChIKey: ZUZPDYWLAYRMRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.383715
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.50406176
• LogD (pH = 7.4): 0.9387008
• Log P: 0.989678
• 摩尔折射率: 85.7528 cm^3
• 极化性: 32.973244 Å^3
• 极化表面积: 104.19 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: 5
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.06
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4