N-ethyl-N-methyl-6-{methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 595837
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(CC(CN(c2ncc(C(=O)N(CC)C)cc2)C)CC1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(CC1CCN(C1)c1ccccc1)C)C
• InChI: InChI=1S/C21H28N4O/c1-4-23(2)21(26)18-10-11-20(22-14-18)24(3)15-17-12-13-25(16-17)19-8-6-5-7-9-19/h5-11,14,17H,4,12-13,15-16H2,1-3H3
• InChIKey: GPSDPVFXDKWKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-{methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-6-{methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}pyridine-3-carboxamide
• 别名: N-ethyl-N-methyl-6-{methyl[(1-phenyl-3-pyrrolidinyl)methyl]amino}nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8433747
• LogD (pH = 7.4): 3.084791
• Log P: 3.0883904
• 摩尔折射率: 108.3314 cm^3
• 极化性: 39.984196 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6