1-(2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 350173
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1c(noc1c1cnc(NCCN2C(=O)NCC2)cc1)C1CC1
• Canonical SMILES: O=C1NCCN1CCNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C15H18N6O2/c22-15-17-6-8-21(15)7-5-16-12-4-3-11(9-18-12)14-19-13(20-23-14)10-1-2-10/h3-4,9-10H,1-2,5-8H2,(H,16,18)(H,17,22)
• InChIKey: SSXNNRJDDWQOCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}ethyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.7805395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.005273
• LogD (pH = 7.4): 1.1251343
• Log P: 1.1269108
• 摩尔折射率: 96.0444 cm^3
• 极化性: 31.553413 Å^3
• 极化表面积: 96.18 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: 2
• Log P: 0.76
• LOG S: -4.59
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 6