2-{4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 516742
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C19H27N5OS/c1-20-18-16-3-2-4-17(16)21-19(22-18)24-8-7-23(15(12-24)5-9-25)11-14-6-10-26-13-14/h6,10,13,15,25H,2-5,7-9,11-12H2,1H3,(H,20,21,22)
• InChIKey: HJEGOKHGHNGSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2576453
• LogD (pH = 7.4): 2.2072864
• Log P: 2.567062
• 摩尔折射率: 108.658 cm^3
• 极化性: 39.85583 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.04
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6