N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(oxolan-3-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 414620
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(NC2CCOC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NC1COCC1)Cc1nccn1C
• InChI: InChI=1S/C17H23N5O2/c1-3-22(11-16-18-7-8-21(16)2)17(23)13-4-5-15(19-10-13)20-14-6-9-24-12-14/h4-5,7-8,10,14H,3,6,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: IXMYUFFULCADIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(oxolan-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-(oxolan-3-ylamino)pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(tetrahydro-3-furanylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 18.259256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38103065
• LogD (pH = 7.4): 0.26236412
• Log P: 0.2816814
• 摩尔折射率: 93.43 cm^3
• 极化性: 34.448643 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -3.74
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5