4,5-dimethyl-6-{4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 322592
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(c(ncn1)C)C)N1CCN(Cc2oc(cc2)CCC)CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C18H26N4O/c1-4-5-16-6-7-17(23-16)12-21-8-10-22(11-9-21)18-14(2)15(3)19-13-20-18/h6-7,13H,4-5,8-12H2,1-3H3
• InChIKey: HGVSDBXALTWXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 4,5-dimethyl-6-{4-[(5-propyl-2-furyl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1983684
• LogD (pH = 7.4): 3.0131915
• Log P: 3.1955202
• 摩尔折射率: 94.4254 cm^3
• 极化性: 35.1105 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.18
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5