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

• ChemBase编号: 578044
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(N2CCN(Cc3sc(cc3)C3OCCC3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H24N4O2S/c1-23-17-6-7-19-18(20-17)22-10-8-21(9-11-22)13-14-4-5-16(25-14)15-3-2-12-24-15/h4-7,15H,2-3,8-13H2,1H3
• InChIKey: DJQZGEAJFRXBIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.660694
• LogD (pH = 7.4): 3.0680487
• Log P: 3.2316062
• 摩尔折射率: 99.9886 cm^3
• 极化性: 37.797512 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.35
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5