N-cyclopropyl-2-{methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}pyridine-4-carboxamide

• ChemBase编号: 519963
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(CC(CN(c2cc(C(=O)NC3CC3)ccn2)C)CC1)c1ccccc1
• Canonical SMILES: CN(c1nccc(c1)C(=O)NC1CC1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-24(14-16-10-12-25(15-16)19-5-3-2-4-6-19)20-13-17(9-11-22-20)21(26)23-18-7-8-18/h2-6,9,11,13,16,18H,7-8,10,12,14-15H2,1H3,(H,23,26)
• InChIKey: OHOMEMMPOKSMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-{methyl[(1-phenyl-3-pyrrolidinyl)methyl]amino}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.416339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7571867
• LogD (pH = 7.4): 2.9703102
• Log P: 2.973471
• 摩尔折射率: 105.8973 cm^3
• 极化性: 39.25379 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.88
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6