3-({[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyridin-2-amine

• ChemBase编号: 767920
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(noc1C1CCCC1)CN(Cc1c(nccc1)N)C
• Canonical SMILES: CN(Cc1cccnc1N)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H21N5O/c1-20(9-12-7-4-8-17-14(12)16)10-13-18-15(21-19-13)11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9-10H2,1H3,(H2,16,17)
• InChIKey: FSNFASXFBAWRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyridin-2-amine
• IUPAC传统名: 3-({[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyridin-2-amine
• 别名: 3-{[[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8826635
• LogD (pH = 7.4): 2.2894719
• Log P: 2.2974148
• 摩尔折射率: 83.239 cm^3
• 极化性: 30.725973 Å^3
• 极化表面积: 81.07 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.77
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5