2-amino-4-(2-methoxypyrimidin-5-yl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 663242
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(c(nc(cc1c1cnc(nc1)OC)c1ccc(N2CCCCC2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H22N6O/c1-29-22-25-13-16(14-26-22)18-11-20(27-21(24)19(18)12-23)15-5-7-17(8-6-15)28-9-3-2-4-10-28/h5-8,11,13-14H,2-4,9-10H2,1H3,(H2,24,27)
• InChIKey: LZUSRNFBMDYMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-piperidin-1-ylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.214338
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5322974
• LogD (pH = 7.4): 3.6123943
• Log P: 3.6135166
• 摩尔折射率: 114.1811 cm^3
• 极化性: 44.690968 Å^3
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.35
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4