N-[(4-methoxynaphthalen-1-yl)methyl]-2-(methylamino)-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase编号: 608174
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1c2c(c(cc1)OC)cccc2)C(C)C
• Canonical SMILES: CNc1ncccc1C(=O)N(C(C)C)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H25N3O2/c1-15(2)25(22(26)19-10-7-13-24-21(19)23-3)14-16-11-12-20(27-4)18-9-6-5-8-17(16)18/h5-13,15H,14H2,1-4H3,(H,23,24)
• InChIKey: QSVUDPSREUBWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxynaphthalen-1-yl)methyl]-2-(methylamino)-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(4-methoxynaphthalen-1-yl)methyl]-2-(methylamino)pyridine-3-carboxamide
• 别名: N-isopropyl-N-[(4-methoxy-1-naphthyl)methyl]-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.853136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8845277
• LogD (pH = 7.4): 4.0968795
• Log P: 4.100463
• 摩尔折射率: 109.9736 cm^3
• 极化性: 42.249683 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6