4-{[2-(4-methyl-1H-pyrazol-1-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 864204
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1n(cc(c1)C)CCNc1cc(C(=O)NCc2cnccc2)ncc1
• Canonical SMILES: Cc1cnn(c1)CCNc1ccnc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-14-10-23-24(13-14)8-7-20-16-4-6-21-17(9-16)18(25)22-12-15-3-2-5-19-11-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,20,21)(H,22,25)
• InChIKey: YLZZVXMIMBAIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methyl-1H-pyrazol-1-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[2-(4-methylpyrazol-1-yl)ethyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{[2-(4-methyl-1H-pyrazol-1-yl)ethyl]amino}-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.5061865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7870657
• LogD (pH = 7.4): 0.93621266
• Log P: 0.93832123
• 摩尔折射率: 108.1873 cm^3
• 极化性: 35.713627 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 1.49
• LOG S: -1.62
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7