N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 379432
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1c(ncnc1)CCC)F
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1cc(F)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H21FN4O/c1-4-5-17-16(9-21-10-23-17)19(25)22-8-13-6-14(20)7-15-11(2)12(3)24-18(13)15/h6-7,9-10,24H,4-5,8H2,1-3H3,(H,22,25)
• InChIKey: MEVVZAVWNITZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0794299
• LogD (pH = 7.4): 3.0794454
• Log P: 3.0794463
• 摩尔折射率: 96.6232 cm^3
• 极化性: 36.63171 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.62
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5