4-ethyl-3-({1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 663347
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2cnc(nc2)NC)CC1)CC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H23N7O2/c1-3-23-13(20-21-16(23)25)8-11-4-6-22(7-5-11)14(24)12-9-18-15(17-2)19-10-12/h9-11H,3-8H2,1-2H3,(H,21,25)(H,17,18,19)
• InChIKey: SPIHCANUFRJZKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.1
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.45

JChem

• 摩尔折射率: 94.8581 cm^3
• 极化性: 34.47197 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.517704
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.004877679
• LogD (pH = 7.4): 0.0046681273
• Log P: 0.004975477