2-(1-methyl-1H-pyrrol-2-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxoacetamide

• ChemBase编号: 780773
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=C(C(=O)c1cccn1C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H23N5O2/c1-25-13-6-9-18(25)19(27)21(28)24-15-16-7-5-12-23-20(16)26(2)14-10-17-8-3-4-11-22-17/h3-9,11-13H,10,14-15H2,1-2H3,(H,24,28)
• InChIKey: XSYAMKQLZYYCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxoacetamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.147678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2005262
• LogD (pH = 7.4): 2.1349554
• Log P: 2.1653695
• 摩尔折射率: 108.3383 cm^3
• 极化性: 40.561214 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.83
• LOG S: -1.36
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8