4-(hydroxymethyl)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-ol

• ChemBase编号: 829711
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC(CC1)(O)CO
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)(O)CO
• InChI: InChI=1S/C14H22N4O2/c1-15-12-10-3-2-4-11(10)16-13(17-12)18-7-5-14(20,9-19)6-8-18/h19-20H,2-9H2,1H3,(H,15,16,17)
• InChIKey: MDGGEWXJKRCDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.80645
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2251943
• LogD (pH = 7.4): 0.09268816
• Log P: 0.3371288
• 摩尔折射率: 79.9678 cm^3
• 极化性: 28.889515 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.01
• LOG S: -2.95
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3