N4,5-dimethyl-N4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 401149
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1c(noc1CN(c1nc(ncc1C)N)C)c1ccncc1
• Canonical SMILES: Nc1ncc(c(n1)N(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C14H15N7O/c1-9-7-17-14(15)19-13(9)21(2)8-11-18-12(20-22-11)10-3-5-16-6-4-10/h3-7H,8H2,1-2H3,(H2,15,17,19)
• InChIKey: WNRLZUAQXDKKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,5-dimethyl-N4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4,5-dimethyl-N4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~,5-dimethyl-N~4~-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.61785
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.83244747
• LogD (pH = 7.4): 1.8560753
• Log P: 2.0087402
• 摩尔折射率: 94.9619 cm^3
• 极化性: 30.372839 Å^3
• 极化表面积: 106.85 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: 1
• Log P: 1.66
• LOG S: -2.95
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 4