1-cyclopentyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 424027
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(cc(n1)C)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H24N4O2/c1-11-7-12(2)20-15(19-11)9-18-17(23)13-8-16(22)21(10-13)14-5-3-4-6-14/h7,13-14H,3-6,8-10H2,1-2H3,(H,18,23)
• InChIKey: BFHRQTWBMCYRFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.120059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4689312
• LogD (pH = 7.4): 0.46922928
• Log P: 0.46923384
• 摩尔折射率: 86.3432 cm^3
• 极化性: 33.303955 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 0.46
• LOG S: -1.9
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4