N,N-dimethyl-5-(1-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-imidazol-2-yl)pyridin-2-amine

• ChemBase编号: 735530
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(onc1CCn1c(ncc1)c1cnc(N(C)C)cc1)C(C)C
• Canonical SMILES: CC(c1onc(n1)CCn1ccnc1c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)17-20-14(21-24-17)7-9-23-10-8-18-16(23)13-5-6-15(19-11-13)22(3)4/h5-6,8,10-12H,7,9H2,1-4H3
• InChIKey: GKSXKLSVWCZXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(1-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-imidazol-2-yl)pyridin-2-amine
• IUPAC传统名: 5-{1-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]imidazol-2-yl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{1-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.586289
• LogD (pH = 7.4): 3.2788508
• Log P: 3.3002906
• 摩尔折射率: 104.6772 cm^3
• 极化性: 35.00561 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 2.16
• LOG S: -3.42
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6