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

• ChemBase编号: 419801
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(c(n1)C)CCC2)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H25N5O2/c1-14-17-5-2-6-18(17)25-19(24-14)7-9-23-21(28)16-10-20(27)26(13-16)12-15-4-3-8-22-11-15/h3-4,8,11,16H,2,5-7,9-10,12-13H2,1H3,(H,23,28)
• InChIKey: CPJCHNNTKBTKKP-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)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.125363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4809908
• LogD (pH = 7.4): 0.5531471
• Log P: 0.5541682
• 摩尔折射率: 104.951 cm^3
• 极化性: 40.071117 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -1.99
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6