N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(thiomorpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 652055
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(ncc(C(=O)NCC2CN(CC(C)C)CC2)cc1)N1CCSCC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N1CCSCC1)C
• InChI: InChI=1S/C19H30N4OS/c1-15(2)13-22-6-5-16(14-22)11-21-19(24)17-3-4-18(20-12-17)23-7-9-25-10-8-23/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: FTZYACHLNZSQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(thiomorpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(thiomorpholin-4-yl)pyridine-3-carboxamide
• 别名: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-6-(4-thiomorpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.608618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3057882
• LogD (pH = 7.4): -0.246314
• Log P: 2.222248
• 摩尔折射率: 107.2919 cm^3
• 极化性: 40.472385 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.85
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5