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

• ChemBase编号: 657199
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: n1c(noc1CN(c1nc(ccn1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccnc(n1)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C14H14N6O/c1-10-5-7-16-14(17-10)20(2)9-12-18-13(19-21-12)11-4-3-6-15-8-11/h3-8H,9H2,1-2H3
• InChIKey: DYTYWEJWXZLDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N,4-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine
• 别名: N,4-dimethyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8421588
• LogD (pH = 7.4): 1.8637195
• Log P: 1.863999
• 摩尔折射率: 89.4983 cm^3
• 极化性: 29.225317 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.53
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4