2-methoxy-4-({[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}amino)pyridine-3-carbonitrile

• ChemBase编号: 483892
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(c(nccc1NCc1cc(N2CCOCC2)ncn1)OC)C#N
• Canonical SMILES: N#Cc1c(ccnc1OC)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H18N6O2/c1-23-16-13(9-17)14(2-3-18-16)19-10-12-8-15(21-11-20-12)22-4-6-24-7-5-22/h2-3,8,11H,4-7,10H2,1H3,(H,18,19)
• InChIKey: WFXQLVIYGCNGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-({[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-({[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}amino)pyridine-3-carbonitrile
• 别名: 2-methoxy-4-({[6-(4-morpholinyl)-4-pyrimidinyl]methyl}amino)nicotinonitrile

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.8766951
• LogD (pH = 7.4): 0.88753015
• Log P: 0.88766956
• 摩尔折射率: 91.1645 cm^3
• 极化性: 33.07442 Å^3
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.54
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 5