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

• ChemBase编号: 337049
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C15H25N5O/c1-16-14-12-4-3-5-13(12)17-15(18-14)20-8-7-19(2)11(10-20)6-9-21/h11,21H,3-10H2,1-2H3,(H,16,17,18)
• InChIKey: FSZILWGVNHMJIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7883929
• LogD (pH = 7.4): 0.6884405
• Log P: 1.0621469
• 摩尔折射率: 86.9396 cm^3
• 极化性: 31.609806 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 2.44
• LOG S: -2.4
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4