6-[ethyl(methyl)amino]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 425078
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(N(CC)C)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)NCC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C18H30N4O/c1-5-21(4)17-7-6-16(11-19-17)18(23)20-10-15-8-9-22(13-15)12-14(2)3/h6-7,11,14-15H,5,8-10,12-13H2,1-4H3,(H,20,23)
• InChIKey: HPMQKJZWNYKHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[ethyl(methyl)amino]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[ethyl(methyl)amino]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-[ethyl(methyl)amino]-N-[(1-isobutyl-3-pyrrolidinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.618242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3192575
• LogD (pH = 7.4): -0.2511946
• Log P: 2.2178972
• 摩尔折射率: 96.6804 cm^3
• 极化性: 36.2978 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.03
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5