N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-fluoro-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 364576
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(c(cn1)F)NC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ncc(c(n1)NC)F)C
• InChI: InChI=1S/C18H22FN5/c1-5-15-11(3)13-7-10(2)6-12(16(13)23-15)8-21-18-22-9-14(19)17(20-4)24-18/h6-7,9,23H,5,8H2,1-4H3,(H2,20,21,22,24)
• InChIKey: RBYPTRWTVPCTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-fluoro-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-fluoro-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-fluoro-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.0203705
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7739372
• LogD (pH = 7.4): 3.97995
• Log P: 3.983399
• 摩尔折射率: 99.041 cm^3
• 极化性: 36.07049 Å^3
• 极化表面积: 65.63 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: 2
• 质子供体: 3
• Log P: 3.17
• LOG S: -4.29
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5