N-ethyl-6-{4-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 525870
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(ccc1O)C)CN1CCN(c2ncc(C(=O)NCC)cc2)CC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCN(CC1)Cc1nc(C)ccc1O
• InChI: InChI=1S/C19H25N5O2/c1-3-20-19(26)15-5-7-18(21-12-15)24-10-8-23(9-11-24)13-16-17(25)6-4-14(2)22-16/h4-7,12,25H,3,8-11,13H2,1-2H3,(H,20,26)
• InChIKey: BVXPRRCYHBIWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-{4-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{4-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: N-ethyl-6-{4-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 8.355603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24880587
• LogD (pH = 7.4): 0.99484086
• Log P: 0.96502674
• 摩尔折射率: 101.9229 cm^3
• 极化性: 38.160713 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.16
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5