3-[(4-{[(1-cyclopropyl-1H-imidazol-5-yl)methyl]amino}-6-methylpyrimidin-2-yl)amino]phenol

• ChemBase编号: 646308
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc(cc(n1)C)NCc1n(C2CC2)cnc1)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCc2cncn2C2CC2)cc(n1)C
• InChI: InChI=1S/C18H20N6O/c1-12-7-17(20-10-15-9-19-11-24(15)14-5-6-14)23-18(21-12)22-13-3-2-4-16(25)8-13/h2-4,7-9,11,14,25H,5-6,10H2,1H3,(H2,20,21,22,23)
• InChIKey: BVAUYKMNJYIKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{[(1-cyclopropyl-1H-imidazol-5-yl)methyl]amino}-6-methylpyrimidin-2-yl)amino]phenol
• IUPAC传统名: 3-[(4-{[(3-cyclopropylimidazol-4-yl)methyl]amino}-6-methylpyrimidin-2-yl)amino]phenol
• 别名: 3-[(4-{[(1-cyclopropyl-1H-imidazol-5-yl)methyl]amino}-6-methylpyrimidin-2-yl)amino]phenol

理论计算性质

JChem

• Acid pKa: 9.631088
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6692416
• LogD (pH = 7.4): 2.170047
• Log P: 2.2787325
• 摩尔折射率: 97.787 cm^3
• 极化性: 35.74096 Å^3
• 极化表面积: 87.89 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: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -3.58
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 6