N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 349682
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(onc1c1ccncc1)C(NC1CCN(c2ncccn2)CC1)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)NC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H21N7O/c1-13(17-23-16(24-26-17)14-3-9-19-10-4-14)22-15-5-11-25(12-6-15)18-20-7-2-8-21-18/h2-4,7-10,13,15,22H,5-6,11-12H2,1H3
• InChIKey: HFFSPBIWVVSVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2807555
• LogD (pH = 7.4): 1.3944051
• Log P: 1.8139744
• 摩尔折射率: 109.5571 cm^3
• 极化性: 37.4578 Å^3
• 极化表面积: 92.86 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: 7
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.63
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5