6-{2-[(dimethylamino)methyl]phenyl}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 841636
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(c2c(CN(C)C)cccc2)cc1
• Canonical SMILES: CN(Cc1ccccc1c1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C23H26N4O/c1-27(2)17-19-8-3-4-11-21(19)22-13-12-18(16-26-22)23(28)25-15-7-10-20-9-5-6-14-24-20/h3-6,8-9,11-14,16H,7,10,15,17H2,1-2H3,(H,25,28)
• InChIKey: FJRWOCAGIVBCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(dimethylamino)methyl]phenyl}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{2-[(dimethylamino)methyl]phenyl}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{2-[(dimethylamino)methyl]phenyl}-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.951126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45273793
• LogD (pH = 7.4): 1.0257609
• Log P: 2.9183087
• 摩尔折射率: 112.571 cm^3
• 极化性: 44.5369 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.93
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8