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

• ChemBase编号: 383418
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nnn(c1)C1CCN(c2ncc(cn2)CC)CC1)C(=O)N1CCCC1
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N7O/c1-2-14-11-19-18(20-12-14)24-9-5-15(6-10-24)25-13-16(21-22-25)17(26)23-7-3-4-8-23/h11-13,15H,2-10H2,1H3
• InChIKey: XRHMFWZQKGOXNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-{4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2-{4-[4-(pyrrolidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7397292
• LogD (pH = 7.4): 1.7410455
• Log P: 1.7410623
• 摩尔折射率: 111.5613 cm^3
• 极化性: 36.730064 Å^3
• 极化表面积: 80.04 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: 0
• Log P: 0.6
• LOG S: -2.3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4