4-({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 669443
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: N1(C(=O)CC(Nc2c3c(ncn2)CCC3)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)Nc1ncnc2c1CCC2
• InChI: InChI=1S/C22H22N4O/c27-21-11-17(25-22-19-9-4-10-20(19)23-14-24-22)13-26(21)12-16-7-3-6-15-5-1-2-8-18(15)16/h1-3,5-8,14,17H,4,9-13H2,(H,23,24,25)
• InChIKey: SSINAFYBKRSPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-ylamino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-1-(1-naphthylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.981153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5944912
• LogD (pH = 7.4): 2.9490166
• Log P: 2.95617
• 摩尔折射率: 106.8506 cm^3
• 极化性: 41.113117 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.77
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4