diethyl({2-ethyl-5-[4-(1,3,5-triazin-2-yl)piperazine-1-carbonyl]furan-3-yl}methyl)amine

• ChemBase编号: 568370
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(C(=O)N2CCN(c3ncncn3)CC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCN(CC1)c1ncncn1)CC
• InChI: InChI=1S/C19H28N6O2/c1-4-16-15(12-23(5-2)6-3)11-17(27-16)18(26)24-7-9-25(10-8-24)19-21-13-20-14-22-19/h11,13-14H,4-10,12H2,1-3H3
• InChIKey: PVLCEVHCFOHOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({2-ethyl-5-[4-(1,3,5-triazin-2-yl)piperazine-1-carbonyl]furan-3-yl}methyl)amine
• IUPAC传统名: diethyl({2-ethyl-5-[4-(1,3,5-triazin-2-yl)piperazine-1-carbonyl]furan-3-yl}methyl)amine
• 别名: N-ethyl-N-[(2-ethyl-5-{[4-(1,3,5-triazin-2-yl)piperazin-1-yl]carbonyl}-3-furyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6276991
• LogD (pH = 7.4): 1.1468391
• Log P: 2.0080934
• 摩尔折射率: 107.9925 cm^3
• 极化性: 39.094048 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.26
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7