5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase编号: 644026
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C16H26N4O/c1-6-14-10-19(7-8-20(14)11(2)3)16(21)15-9-17-13(5)18-12(15)4/h9,11,14H,6-8,10H2,1-5H3
• InChIKey: YKVLNZUQWVDWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-2,4-dimethylpyrimidine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2,4-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77795696
• LogD (pH = 7.4): 0.9573568
• Log P: 1.4956208
• 摩尔折射率: 84.9703 cm^3
• 极化性: 32.275368 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3