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

• ChemBase编号: 678739
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: C(=O)(c1cnc(NCC)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CCNc1ccc(cn1)C(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C17H28N4O/c1-4-18-16-6-5-15(10-19-16)17(22)20-9-14-7-8-21(12-14)11-13(2)3/h5-6,10,13-14H,4,7-9,11-12H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: GTWXVBDZBRRPSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.638875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9870145
• LogD (pH = 7.4): -0.88776207
• Log P: 1.5826315
• 摩尔折射率: 92.4456 cm^3
• 极化性: 34.45603 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 2.57
• LOG S: -3.67
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4