{[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 719489
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(noc1C(C)C)CN(Cc1cnc(nc1)c1occc1)C
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C16H19N5O2/c1-11(2)16-19-14(20-23-16)10-21(3)9-12-7-17-15(18-8-12)13-5-4-6-22-13/h4-8,11H,9-10H2,1-3H3
• InChIKey: JRMNFEVRQIRTDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl){[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• 别名: 1-[2-(2-furyl)pyrimidin-5-yl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.71886
• LogD (pH = 7.4): 2.7997456
• Log P: 2.8008807
• 摩尔折射率: 97.4485 cm^3
• 极化性: 32.90144 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.85
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6