N4-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 566370
• 分子式: C16H18FN5
• 平均质量: 299.3460232
• 单一同位素质量: 299.15462382
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1nc(nc(c1)C)N)F
• Canonical SMILES: Cc1cc(NCc2cc(F)cc3c2[nH]c(c3C)C)nc(n1)N
• InChI: InChI=1S/C16H18FN5/c1-8-4-14(22-16(18)20-8)19-7-11-5-12(17)6-13-9(2)10(3)21-15(11)13/h4-6,21H,7H2,1-3H3,(H3,18,19,20,22)
• InChIKey: OCDONXKGUDFMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.854366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9201534
• LogD (pH = 7.4): 2.0088232
• Log P: 2.777121
• 摩尔折射率: 88.5739 cm^3
• 极化性: 32.385487 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.63
• LOG S: -4.48
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3