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

• ChemBase编号: 825763
• 分子式: C20H20N8O
• 平均质量: 388.4258
• 单一同位素质量: 388.1760073
• SMILES: [nH]1c(=O)[nH]nc1CCNc1nc(c(cn1)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCc2n[nH]c(=O)[nH]2)ncc1c1ccc(nc1)N
• InChI: InChI=1S/C20H20N8O/c1-12-2-4-13(5-3-12)18-15(14-6-7-16(21)23-10-14)11-24-19(26-18)22-9-8-17-25-20(29)28-27-17/h2-7,10-11H,8-9H2,1H3,(H2,21,23)(H,22,24,26)(H2,25,27,28,29)
• InChIKey: KUQBYECJHZOYTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.556575
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.6256934
• LogD (pH = 7.4): 2.2703373
• Log P: 2.3213646
• 摩尔折射率: 111.9666 cm^3
• 极化性: 43.29126 Å^3
• 极化表面积: 130.21 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: 4
• Log P: 1.85
• LOG S: -3.61
• 极化表面积: 138.26 Å^2
• 可自由旋转的化学键: 6