N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 777883
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc2c(cn1)CCC2)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C22H26N4O2/c1-14(2)15-6-8-18(9-7-15)26-13-17(10-21(26)27)22(28)24-12-20-23-11-16-4-3-5-19(16)25-20/h6-9,11,14,17H,3-5,10,12-13H2,1-2H3,(H,24,28)
• InChIKey: PGZRYWPFWVTRLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.872003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5501168
• LogD (pH = 7.4): 2.5501375
• Log P: 2.550139
• 摩尔折射率: 107.1728 cm^3
• 极化性: 40.94538 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5