(2S)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 852707
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)[C@H]2NCCC2)cccn1
• Canonical SMILES: O=C([C@@H]1CCCN1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H26N6O/c27-20(17-6-4-9-21-17)24-15-16-5-3-10-23-19(16)26-13-11-25(12-14-26)18-7-1-2-8-22-18/h1-3,5,7-8,10,17,21H,4,6,9,11-15H2,(H,24,27)/t17-/m0/s1
• InChIKey: MPKHUZKAOZITRB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• 别名: N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.925493
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1090097
• LogD (pH = 7.4): -0.76998806
• Log P: 1.643919
• 摩尔折射率: 106.6862 cm^3
• 极化性: 40.09458 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.01
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5