N-(pyridin-3-ylmethyl)-4-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 752471
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(CC(N(C[C@@H]1C)C)(C)C)c1cc(C(=O)NCc2cnccc2)ncc1
• Canonical SMILES: C[C@H]1CN(C)C(CN1c1ccnc(c1)C(=O)NCc1cccnc1)(C)C
• InChI: InChI=1S/C20H27N5O/c1-15-13-24(4)20(2,3)14-25(15)17-7-9-22-18(10-17)19(26)23-12-16-6-5-8-21-11-16/h5-11,15H,12-14H2,1-4H3,(H,23,26)/t15-/m0/s1
• InChIKey: KGDUUSALLARLRK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-4-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]pyridine-2-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-4-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]pyridine-2-carboxamide
• 别名: N-(3-pyridinylmethyl)-4-[(2S)-2,4,5,5-tetramethyl-1-piperazinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.484774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0929463
• LogD (pH = 7.4): 0.76181304
• Log P: 1.791431
• 摩尔折射率: 103.9144 cm^3
• 极化性: 39.466373 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -1.93
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4