1-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 367748
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(CNC(=O)C2(O)CCCC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C1(O)CCCC1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H26N4O2/c1-24(14-9-17-8-2-5-12-21-17)18-16(7-6-13-22-18)15-23-19(25)20(26)10-3-4-11-20/h2,5-8,12-13,26H,3-4,9-11,14-15H2,1H3,(H,23,25)
• InChIKey: QTEGZSCLXFARJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]cyclopentane-1-carboxamide
• 别名: 1-hydroxy-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.760284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0286827
• LogD (pH = 7.4): 1.9631634
• Log P: 1.993576
• 摩尔折射率: 101.3485 cm^3
• 极化性: 38.69994 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.14
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7