4-ethyl-3-{1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 607689
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(c3c(n2)CCC3)NC)CC1)CC
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H25N7O/c1-3-24-15(21-22-17(24)25)11-7-9-23(10-8-11)16-19-13-6-4-5-12(13)14(18-2)20-16/h11H,3-10H2,1-2H3,(H,22,25)(H,18,19,20)
• InChIKey: WMGBLCKDSJDNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509939
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5391996
• LogD (pH = 7.4): 1.8570142
• Log P: 2.1024845
• 摩尔折射率: 98.6107 cm^3
• 极化性: 35.52459 Å^3
• 极化表面积: 85.75 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: 2.09
• LOG S: -3.49
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4