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

• ChemBase编号: 552736
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)14-18-15(21-19-14)12-6-4-8-20(12)9-11-5-3-7-17-13(11)16/h3,5,7,10,12H,4,6,8-9H2,1-2H3,(H2,16,17)
• InChIKey: ATANZRPYRPWFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• 别名: 3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2747593
• LogD (pH = 7.4): 2.4231162
• Log P: 2.4771557
• 摩尔折射率: 83.1255 cm^3
• 极化性: 30.725481 Å^3
• 极化表面积: 81.07 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: 0.68
• LOG S: -0.87
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4