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

• ChemBase编号: 413367
• 分子式: C20H29N5S
• 平均质量: 371.54276
• 单一同位素质量: 371.21436695
• SMILES: c1(N2CCN(Cc3scc(c3)CN3CCCC3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1ncc(nc1N1CCN(CC1)Cc1scc(c1)CN1CCCC1)C
• InChI: InChI=1S/C20H29N5S/c1-16-12-21-17(2)20(22-16)25-9-7-24(8-10-25)14-19-11-18(15-26-19)13-23-5-3-4-6-23/h11-12,15H,3-10,13-14H2,1-2H3
• InChIKey: FKPCJUDEHGQHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2,5-dimethyl-3-(4-{[4-(pyrrolidin-1-ylmethyl)-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): -2.172943
• LogD (pH = 7.4): 0.7927041
• Log P: 2.334811
• 摩尔折射率: 109.3056 cm^3
• 极化性: 41.45567 Å^3
• 极化表面积: 35.5 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: 2.71
• LOG S: -3.22
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5