2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 532719
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(N2CCN(Cc3ncc(cc3)CC)CC2)cc(C(=O)N)ccn1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H23N5O/c1-2-14-3-4-16(21-12-14)13-22-7-9-23(10-8-22)17-11-15(18(19)24)5-6-20-17/h3-6,11-12H,2,7-10,13H2,1H3,(H2,19,24)
• InChIKey: ZIMBATFFWSJHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• 别名: 2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.853501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85911345
• LogD (pH = 7.4): 1.6707722
• Log P: 1.7020973
• 摩尔折射率: 95.3474 cm^3
• 极化性: 35.705723 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 1.05
• LOG S: -1.17
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5