N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 576356
• 分子式: C20H22FN7
• 平均质量: 379.4339832
• 单一同位素质量: 379.19207196
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N(Cc2nc3c([nH]2)cc(cc3)F)C)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C20H22FN7/c1-4-9-28-13(2)15(11-23-28)16-7-8-22-20(26-16)27(3)12-19-24-17-6-5-14(21)10-18(17)25-19/h5-8,10-11H,4,9,12H2,1-3H3,(H,24,25)
• InChIKey: HLQGKGOJAAOREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 11.069062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.451545
• LogD (pH = 7.4): 3.6006086
• Log P: 3.6029925
• 摩尔折射率: 118.2533 cm^3
• 极化性: 41.889477 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 3.44
• LOG S: -4.91
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6