N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(oxan-4-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 535007
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(NC2CCOCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NC1CCOCC1)Cc1nccn1C
• InChI: InChI=1S/C18H25N5O2/c1-3-23(13-17-19-8-9-22(17)2)18(24)14-4-5-16(20-12-14)21-15-6-10-25-11-7-15/h4-5,8-9,12,15H,3,6-7,10-11,13H2,1-2H3,(H,20,21)
• InChIKey: NKMBDEIVEOCZSJ-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-[(oxan-4-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-(oxan-4-ylamino)pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(tetrahydro-2H-pyran-4-ylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.768915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3261875
• LogD (pH = 7.4): 0.32223818
• Log P: 0.34164113
• 摩尔折射率: 98.2954 cm^3
• 极化性: 36.284653 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: 0.26
• LOG S: -4.12
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5