5-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 516290
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2c3c(ncn2)CCC3)CC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C16H21N5O2/c1-16(14(22)19-15(23)20-16)10-5-7-21(8-6-10)13-11-3-2-4-12(11)17-9-18-13/h9-10H,2-8H2,1H3,(H2,19,20,22,23)
• InChIKey: QZIVUGCKQYLMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.171401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80199784
• LogD (pH = 7.4): 1.1187664
• Log P: 1.1255774
• 摩尔折射率: 85.7075 cm^3
• 极化性: 31.906256 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.18
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 2