(5S)-5-[({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 758410
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(ncc(CN(C[C@H]2NC(=O)CC2)Cc2ncccc2)cn1)c1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1ccccn1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H22N6O/c28-20-8-7-18(26-20)15-27(14-17-5-1-3-9-22-17)13-16-11-24-21(25-12-16)19-6-2-4-10-23-19/h1-6,9-12,18H,7-8,13-15H2,(H,26,28)/t18-/m0/s1
• InChIKey: HLWUUZRHNXOMGC-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-({(pyridin-2-ylmethyl)[(2-pyridin-2-ylpyrimidin-5-yl)methyl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.8352375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8533397
• LogD (pH = 7.4): 1.438599
• Log P: 1.4546918
• 摩尔折射率: 116.0398 cm^3
• 极化性: 41.515453 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -1.69
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7