{[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 597054
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(cc(o1)CN(Cc1cnc(nc1)c1occc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H17N5O2/c1-24(12-14-9-21-19(22-10-14)18-5-3-7-25-18)13-16-8-17(23-26-16)15-4-2-6-20-11-15/h2-11H,12-13H2,1H3
• InChIKey: MXNKGWMJNIZMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-[2-(2-furyl)-5-pyrimidinyl]-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8323778
• LogD (pH = 7.4): 2.1416295
• Log P: 2.260615
• 摩尔折射率: 107.6064 cm^3
• 极化性: 38.37685 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: 0.91
• LOG S: -1.5
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6