3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-N-{[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzamide

• ChemBase编号: 787196
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: n12c(NC(=O)c3cc(CN(Cc4nnc(o4)C)C)ccc3)ccnc1ncn2
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1cccc(c1)C(=O)Nc1ccnc2n1ncn2
• InChI: InChI=1S/C18H18N8O2/c1-12-23-24-16(28-12)10-25(2)9-13-4-3-5-14(8-13)17(27)22-15-6-7-19-18-20-11-21-26(15)18/h3-8,11H,9-10H2,1-2H3,(H,22,27)
• InChIKey: OFFQDZURCIYQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-N-{[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzamide
• IUPAC传统名: 3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-N-{[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzamide
• 别名: 3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-N-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.981324
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.32451224
• LogD (pH = 7.4): 0.22302702
• Log P: 0.2372692
• 摩尔折射率: 116.2403 cm^3
• 极化性: 37.702938 Å^3
• 极化表面积: 114.34 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: 8
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.54
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 6