4-ethyl-6-(4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 780839
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(N2CCN(Cc3sc(cc3)C3OCCC3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H26N4OS/c1-2-15-12-19(21-14-20-15)23-9-7-22(8-10-23)13-16-5-6-18(25-16)17-4-3-11-24-17/h5-6,12,14,17H,2-4,7-11,13H2,1H3
• InChIKey: KTQYRQQXDLNFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-(4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-(4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 4-ethyl-6-(4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5639983
• LogD (pH = 7.4): 3.3179965
• Log P: 3.5423977
• 摩尔折射率: 102.7978 cm^3
• 极化性: 38.858997 Å^3
• 极化表面积: 41.49 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: 2.18
• LOG S: -2.67
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5