N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 729705
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc2c(cn1)CCC2)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H20N4O2/c21-15-6-11(9-20(15)12-4-5-12)16(22)18-8-14-17-7-10-2-1-3-13(10)19-14/h7,11-12H,1-6,8-9H2,(H,18,22)
• InChIKey: HJGLWVJMASBFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.954352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10634773
• LogD (pH = 7.4): 0.106368735
• Log P: 0.10637012
• 摩尔折射率: 80.4156 cm^3
• 极化性: 30.751348 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: -2.31
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4