N-[2-(4-phenylpyrimidin-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 727737
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: Cn1nc(c(c1C)c1ccnc(n1)NCCc1nccc(n1)c1ccccc1)C
• InChI: InChI=1S/C22H23N7/c1-15-21(16(2)29(3)28-15)19-10-13-24-22(27-19)25-14-11-20-23-12-9-18(26-20)17-7-5-4-6-8-17/h4-10,12-13H,11,14H2,1-3H3,(H,24,25,27)
• InChIKey: CGPOORCTFNMQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.389928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.423626
• LogD (pH = 7.4): 3.4278314
• Log P: 3.4278853
• 摩尔折射率: 126.5221 cm^3
• 极化性: 45.135708 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.23
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6