3-[(4-methyl-6-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}pyrimidin-2-yl)amino]phenol

• ChemBase编号: 664351
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(nc(cc(n1)C)NCc1nnc(o1)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCc2nnc(o2)C)cc(n1)C
• InChI: InChI=1S/C15H16N6O2/c1-9-6-13(16-8-14-21-20-10(2)23-14)19-15(17-9)18-11-4-3-5-12(22)7-11/h3-7,22H,8H2,1-2H3,(H2,16,17,18,19)
• InChIKey: PUZOZYRYKYLQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-6-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}pyrimidin-2-yl)amino]phenol
• IUPAC传统名: 3-[(4-methyl-6-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}pyrimidin-2-yl)amino]phenol
• 别名: 3-[(4-methyl-6-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}pyrimidin-2-yl)amino]phenol

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.1579757
• LogD (pH = 7.4): 0.8910742
• Log P: 0.9656318
• 摩尔折射率: 87.5401 cm^3
• 极化性: 31.134193 Å^3
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.630801
• 质子受体: 7

Provided by Chembridge

• 质子供体: 3
• Log P: 0.66
• LOG S: -3.08
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6