N-(2-methoxyethyl)-2-(methylamino)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 710397
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(ncc1)NC)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccnc(c1)NC)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H25N5O2/c1-12-15(13(2)21(4)20-12)11-22(8-9-24-5)17(23)14-6-7-19-16(10-14)18-3/h6-7,10H,8-9,11H2,1-5H3,(H,18,19)
• InChIKey: UVSVDEIXBDSRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(methylamino)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(methylamino)-N-[(trimethylpyrazol-4-yl)methyl]pyridine-4-carboxamide
• 别名: N-(2-methoxyethyl)-2-(methylamino)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46825963
• LogD (pH = 7.4): 0.5558483
• Log P: 0.55709064
• 摩尔折射率: 107.5809 cm^3
• 极化性: 35.007057 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.08
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7