N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 724295
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2cc(=O)c(c[nH]2)OC)cccn1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H26N4O3/c1-24(15-8-4-3-5-9-15)19-14(7-6-10-21-19)12-23-20(26)16-11-17(25)18(27-2)13-22-16/h6-7,10-11,13,15H,3-5,8-9,12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: RTYGYNDZYNUCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.282936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4946512
• LogD (pH = 7.4): 2.1628935
• Log P: 2.1926873
• 摩尔折射率: 106.5712 cm^3
• 极化性: 39.371914 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.79
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6