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

• ChemBase编号: 355759
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C19H31N5O/c1-14(2)7-9-23-10-11-24(13-15(23)8-12-25)19-21-17-6-4-5-16(17)18(20-3)22-19/h7,15,25H,4-6,8-13H2,1-3H3,(H,20,21,22)
• InChIKey: PPDQZLKRGAQSPY-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-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4444694
• LogD (pH = 7.4): 2.0401616
• Log P: 2.423393
• 摩尔折射率: 106.0578 cm^3
• 极化性: 38.72685 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: 4.31
• LOG S: -4.39
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6