N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 693947
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1c(noc1C)CN(c1ncc(C(=O)N(Cc2n(ccn2)C)CC)cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1noc(n1)C)C)Cc1nccn1C
• InChI: InChI=1S/C18H23N7O2/c1-5-25(12-17-19-8-9-23(17)3)18(26)14-6-7-16(20-10-14)24(4)11-15-21-13(2)27-22-15/h6-10H,5,11-12H2,1-4H3
• InChIKey: DICMLPXUCUEZBN-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-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.71232873
• LogD (pH = 7.4): 1.3442645
• Log P: 1.3633932
• 摩尔折射率: 103.2348 cm^3
• 极化性: 37.304733 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.07
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 7