N,N,4,5-tetramethyl-6-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidin-2-amine

• ChemBase编号: 531420
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c1(nc(c(c(n1)C)C)c1cc(c2nn(cc2)Cc2ccncc2)ccc1)N(C)C
• Canonical SMILES: CN(c1nc(C)c(c(n1)c1cccc(c1)c1ccn(n1)Cc1ccncc1)C)C
• InChI: InChI=1S/C23H24N6/c1-16-17(2)25-23(28(3)4)26-22(16)20-7-5-6-19(14-20)21-10-13-29(27-21)15-18-8-11-24-12-9-18/h5-14H,15H2,1-4H3
• InChIKey: RMAAZMCXDWCHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4,5-tetramethyl-6-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidin-2-amine
• IUPAC传统名: N,N,4,5-tetramethyl-6-{3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]phenyl}pyrimidin-2-amine
• 别名: N,N,4,5-tetramethyl-6-{3-[1-(4-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}-2-pyrimidinamine

理论计算性质

Provided by Chembridge

• LOG S: -3.97
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.82

JChem

• 摩尔折射率: 127.6171 cm^3
• 极化性: 46.131645 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.275433
• LogD (pH = 7.4): 4.4788327
• Log P: 4.482169