N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 559041
• 分子式: C22H27N7
• 平均质量: 389.49668
• 单一同位素质量: 389.2327939
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCCc1nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c(CCNc2nccc(n2)c2c(C)nn(c2C)CC)nc2c1cccc2
• InChI: InChI=1S/C22H27N7/c1-5-28-19-10-8-7-9-17(19)25-20(28)12-14-24-22-23-13-11-18(26-22)21-15(3)27-29(6-2)16(21)4/h7-11,13H,5-6,12,14H2,1-4H3,(H,23,24,26)
• InChIKey: ZTMFJGRBCBVXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.402025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7408454
• LogD (pH = 7.4): 3.2383032
• Log P: 3.2513692
• 摩尔折射率: 128.2143 cm^3
• 极化性: 45.724712 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.79
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7