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

• ChemBase编号: 360615
• 分子式: C14H21ClN8O
• 平均质量: 352.82254
• 单一同位素质量: 352.15268501
• SMILES: c1(nc(nc(c1Cl)C)N)N1CCC(NC(c2[nH]c(=O)[nH]n2)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)NC(c2n[nH]c(=O)[nH]2)C)c(c(n1)C)Cl
• InChI: InChI=1S/C14H21ClN8O/c1-7-10(15)12(20-13(16)18-7)23-5-3-9(4-6-23)17-8(2)11-19-14(24)22-21-11/h8-9,17H,3-6H2,1-2H3,(H2,16,18,20)(H2,19,21,22,24)
• InChIKey: UYATTZWXXYSYDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.442913
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.1326687
• LogD (pH = 7.4): -0.20962566
• Log P: 0.13865595
• 摩尔折射率: 92.7639 cm^3
• 极化性: 34.295856 Å^3
• 极化表面积: 120.56 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: 4
• Log P: 0.34
• LOG S: -3.37
• 极化表面积: 128.61 Å^2
• 可自由旋转的化学键: 4