N,N-dimethyl-1-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine

• ChemBase编号: 719135
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(onc1CC(C)C)c1cnc(N2CC(CC2)N(C)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N1CCC(C1)N(C)C)C
• InChI: InChI=1S/C17H25N5O/c1-12(2)9-15-19-17(23-20-15)13-5-6-16(18-10-13)22-8-7-14(11-22)21(3)4/h5-6,10,12,14H,7-9,11H2,1-4H3
• InChIKey: ZYGTWDUOHVCTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-amine
• 别名: 1-[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.012301441
• LogD (pH = 7.4): 1.6307096
• Log P: 3.290239
• 摩尔折射率: 103.3475 cm^3
• 极化性: 35.08945 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.16
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3