2,5-dimethyl-3-(4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 492896
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(N2CCN(Cc3sc(cc3)C3OCCCC3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccc(s1)C1CCCCO1)C
• InChI: InChI=1S/C20H28N4OS/c1-15-13-21-16(2)20(22-15)24-10-8-23(9-11-24)14-17-6-7-19(26-17)18-5-3-4-12-25-18/h6-7,13,18H,3-5,8-12,14H2,1-2H3
• InChIKey: VVBYTBUBEJJWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2,5-dimethyl-3-(4-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}piperazin-1-yl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2303512
• LogD (pH = 7.4): 2.7039237
• Log P: 2.905966
• 摩尔折射率: 106.3853 cm^3
• 极化性: 40.62621 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.41
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4