4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 697356
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(N(Cc2ncccc2)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C22H22N6/c1-16-21(17(2)28(26-16)19-10-5-4-6-11-19)20-12-14-24-22(25-20)27(3)15-18-9-7-8-13-23-18/h4-14H,15H2,1-3H3
• InChIKey: ICVUFEUNAURORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-(2-pyridinylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8551326
• LogD (pH = 7.4): 3.8744128
• Log P: 3.8746636
• 摩尔折射率: 111.8975 cm^3
• 极化性: 43.66957 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.29
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5