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

• ChemBase编号: 351835
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(N2CCN(Cc3sc(cc3)CN3CCCC3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C18H25N5OS/c24-18-17(19-5-6-20-18)23-11-9-22(10-12-23)14-16-4-3-15(25-16)13-21-7-1-2-8-21/h3-6H,1-2,7-14H2,(H,20,24)
• InChIKey: JPGXAKIJAOZXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-(4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-1-yl)-1H-pyrazin-2-one
• 别名: 3-(4-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperazin-1-yl)pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.478866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4731994
• LogD (pH = 7.4): -0.48559678
• Log P: 1.1727356
• 摩尔折射率: 100.9539 cm^3
• 极化性: 38.464043 Å^3
• 极化表面积: 51.18 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: 1
• Log P: -0.14
• LOG S: -3.01
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5