N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 557621
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1nc(cc(n1)C)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H19FN4O/c1-10-7-11(2)22-16(21-10)9-20-17(24)8-14-12(3)23-18-13(14)5-4-6-15(18)19/h4-7,23H,8-9H2,1-3H3,(H,20,24)
• InChIKey: CMVMSHZSIHTDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.614559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1525412
• LogD (pH = 7.4): 2.1528375
• Log P: 2.1528437
• 摩尔折射率: 90.5077 cm^3
• 极化性: 35.00884 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4