5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyridin-4-yl)propan-2-yl]pyridin-2-amine

• ChemBase编号: 723361
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(onc1C(C)C)c1cnc(NC(Cc2ccncc2)C)cc1
• Canonical SMILES: CC(Nc1ccc(cn1)c1onc(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H21N5O/c1-12(2)17-22-18(24-23-17)15-4-5-16(20-11-15)21-13(3)10-14-6-8-19-9-7-14/h4-9,11-13H,10H2,1-3H3,(H,20,21)
• InChIKey: JOZNIBIYCMJKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyridin-4-yl)propan-2-yl]pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[1-(pyridin-4-yl)propan-2-yl]pyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(1-methyl-2-pyridin-4-ylethyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.333145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2708209
• LogD (pH = 7.4): 3.6615202
• Log P: 3.6686993
• 摩尔折射率: 105.5814 cm^3
• 极化性: 35.542255 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.24
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6