N-ethyl-N-methyl-6-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine

• ChemBase编号: 390183
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2cc(ncn2)N(CC)C)ccc1
• Canonical SMILES: CCN(c1ncnc(c1)c1cccc(c1)c1ccn(n1)Cc1cncn1C)C
• InChI: InChI=1S/C21H23N7/c1-4-26(2)21-11-20(23-14-24-21)17-7-5-6-16(10-17)19-8-9-28(25-19)13-18-12-22-15-27(18)3/h5-12,14-15H,4,13H2,1-3H3
• InChIKey: JOZWMCANUXESJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-6-(3-{1-[(3-methylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-6-(3-{1-[(1-methyl-1H-imidazol-5-yl)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): 2.753762
• LogD (pH = 7.4): 3.2865257
• Log P: 3.3527365
• 摩尔折射率: 122.9864 cm^3
• 极化性: 43.879543 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 3.05
• LOG S: -4.53
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6