2-amino-6-(5-methylfuran-2-yl)-4-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 543461
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(cc(nc1N)c1oc(cc1)C)c1cc(CN2CCOCC2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)CN1CCOCC1)c1ccc(o1)C
• InChI: InChI=1S/C22H22N4O2/c1-15-5-6-21(28-15)20-12-18(19(13-23)22(24)25-20)17-4-2-3-16(11-17)14-26-7-9-27-10-8-26/h2-6,11-12H,7-10,14H2,1H3,(H2,24,25)
• InChIKey: BJZSCNYXLADHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(5-methylfuran-2-yl)-4-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(5-methylfuran-2-yl)-4-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(5-methyl-2-furyl)-4-[3-(morpholin-4-ylmethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.97771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4591423
• LogD (pH = 7.4): 2.8721046
• Log P: 3.0402064
• 摩尔折射率: 109.6948 cm^3
• 极化性: 43.676273 Å^3
• 极化表面积: 88.31 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: 3.35
• LOG S: -4.05
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 4