N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 773406
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(c(n1)C)CCC2)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCCc1nc(C)c2c(n1)CCC2)C
• InChI: InChI=1S/C19H28N4O2/c1-12(2)10-23-11-14(9-18(23)24)19(25)20-8-7-17-21-13(3)15-5-4-6-16(15)22-17/h12,14H,4-11H2,1-3H3,(H,20,25)
• InChIKey: XWWWTROPSRMZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.455388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.285649
• LogD (pH = 7.4): 1.2859838
• Log P: 1.2859881
• 摩尔折射率: 96.2395 cm^3
• 极化性: 36.901638 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.74
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6