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

• ChemBase编号: 766334
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(c2ncc(C(=O)NCC3CN(CC(C)C)CC3)cc2)cscc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)c1cscc1)C
• InChI: InChI=1S/C19H25N3OS/c1-14(2)11-22-7-5-15(12-22)9-21-19(23)16-3-4-18(20-10-16)17-6-8-24-13-17/h3-4,6,8,10,13-15H,5,7,9,11-12H2,1-2H3,(H,21,23)
• InChIKey: KTMNGPZNSBSYGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4753901
• LogD (pH = 7.4): 0.5349218
• Log P: 2.9721055
• 摩尔折射率: 99.0597 cm^3
• 极化性: 39.250362 Å^3
• 极化表面积: 45.23 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: 3.31
• LOG S: -4.53
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6