N-methyl-6-{[(5-methylpyrazin-2-yl)methyl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 718522
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: C(=O)(c1cnc(NCc2ncc(nc2)C)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: Cc1cnc(cn1)CNc1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C23H22N6O/c1-16-11-25-20(13-24-16)14-27-22-10-8-18(12-26-22)23(30)29(2)15-19-9-7-17-5-3-4-6-21(17)28-19/h3-13H,14-15H2,1-2H3,(H,26,27)
• InChIKey: REOXEXXFZWTUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-{[(5-methylpyrazin-2-yl)methyl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-{[(5-methylpyrazin-2-yl)methyl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-methyl-6-{[(5-methyl-2-pyrazinyl)methyl]amino}-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 17.808054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4685662
• LogD (pH = 7.4): 1.584672
• Log P: 1.5863714
• 摩尔折射率: 115.66 cm^3
• 极化性: 44.703068 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.82
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6