2-{4-[(ethylcarbamoyl)methyl]piperazin-1-yl}-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 624915
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(N2CCN(CC(=O)NCC)CC2)cc(C(=O)NC(C)C)ccn1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1nccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C17H27N5O2/c1-4-18-16(23)12-21-7-9-22(10-8-21)15-11-14(5-6-19-15)17(24)20-13(2)3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,18,23)(H,20,24)
• InChIKey: PKRBZOLVLUEDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(ethylcarbamoyl)methyl]piperazin-1-yl}-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(ethylcarbamoyl)methyl]piperazin-1-yl}-N-isopropylpyridine-4-carboxamide
• 别名: 2-{4-[2-(ethylamino)-2-oxoethyl]-1-piperazinyl}-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.345774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26611555
• LogD (pH = 7.4): 0.38486353
• Log P: 0.4044184
• 摩尔折射率: 95.3879 cm^3
• 极化性: 35.680275 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.04
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6