N,N-dimethyl-6-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine

• ChemBase编号: 403083
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1n(ccc1c1cc(c2cc(ncn2)N(C)C)ccc1)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1ccc(n1)c1cccc(c1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C20H20N6O/c1-14-9-17(24-27-14)12-26-8-7-18(23-26)15-5-4-6-16(10-15)19-11-20(25(2)3)22-13-21-19/h4-11,13H,12H2,1-3H3
• InChIKey: MMVPYZQWRKKYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyrimidin-4-amine
• 别名: N,N-dimethyl-6-(3-{1-[(5-methyl-3-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5433755
• LogD (pH = 7.4): 3.6152997
• Log P: 3.6163
• 摩尔折射率: 116.5783 cm^3
• 极化性: 41.17867 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.32
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5