N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 852457
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: N(C(=O)c1cnc(CCN2CCCC2)cc1)(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1ccc(nc1)CCN1CCCC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H31N5O/c1-17(2)14-26(16-18-12-23-24(3)15-18)21(27)19-6-7-20(22-13-19)8-11-25-9-4-5-10-25/h6-7,12-13,15,17H,4-5,8-11,14,16H2,1-3H3
• InChIKey: XGFSEICPJAQWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(2-pyrrolidin-1-ylethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0210693
• LogD (pH = 7.4): 0.62399423
• Log P: 2.115881
• 摩尔折射率: 120.294 cm^3
• 极化性: 41.399246 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8