N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-[(1H-1,2,3,4-tetrazol-5-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 352730
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1nc([nH]n1)CNc1ncc(C(=O)NCC2CN(CC(C)C)CC2)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NCc1nnn[nH]1)C
• InChI: InChI=1S/C17H26N8O/c1-12(2)10-25-6-5-13(11-25)7-20-17(26)14-3-4-15(18-8-14)19-9-16-21-23-24-22-16/h3-4,8,12-13H,5-7,9-11H2,1-2H3,(H,18,19)(H,20,26)(H,21,22,23,24)
• InChIKey: HXXDXDTWIYYUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-[(1H-1,2,3,4-tetrazol-5-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-[(1H-1,2,3,4-tetrazol-5-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-6-[(1H-tetrazol-5-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 4.0303235
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8572884
• LogD (pH = 7.4): -1.7335334
• Log P: -1.7373936
• 摩尔折射率: 103.8972 cm^3
• 极化性: 37.30854 Å^3
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.83
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 8