1-(pyridin-2-ylmethyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 700505
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C1(C(=O)N2CCN(c3ncccn3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N6O2/c26-17-12-15(13-25(17)14-16-4-1-2-5-20-16)18(27)23-8-10-24(11-9-23)19-21-6-3-7-22-19/h1-7,15H,8-14H2
• InChIKey: NHAGUZBMRCTJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-(2-pyridinylmethyl)-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2748896
• LogD (pH = 7.4): -0.255338
• Log P: -0.2550837
• 摩尔折射率: 99.9485 cm^3
• 极化性: 37.780376 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 0
• Log P: -0.2
• LOG S: -1.71
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4