2-methoxy-4-[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]pyridine-3-carbonitrile

• ChemBase编号: 324747
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1c(noc1C(C)C)CN(c1c(c(ncc1)OC)C#N)C
• Canonical SMILES: N#Cc1c(OC)nccc1N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C14H17N5O2/c1-9(2)13-17-12(18-21-13)8-19(3)11-5-6-16-14(20-4)10(11)7-15/h5-6,9H,8H2,1-4H3
• InChIKey: VFXJLVYCGFSWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]pyridine-3-carbonitrile
• IUPAC传统名: 4-{[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-2-methoxypyridine-3-carbonitrile
• 别名: 4-[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.634125
• LogD (pH = 7.4): 2.6360118
• Log P: 2.636036
• 摩尔折射率: 79.2095 cm^3
• 极化性: 28.805908 Å^3
• 极化表面积: 88.07 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: 0
• Log P: 2.33
• LOG S: -3.55
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5