N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 708091
• 分子式: C20H18FN5
• 平均质量: 347.3888232
• 单一同位素质量: 347.15462382
• SMILES: c1([nH]c2c(c1C)cc(CNc1nc(ccn1)N)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNc1nccc(n1)N
• InChI: InChI=1S/C20H18FN5/c1-12-16-10-13(11-24-20-23-9-8-18(22)26-20)2-7-17(16)25-19(12)14-3-5-15(21)6-4-14/h2-10,25H,11H2,1H3,(H3,22,23,24,26)
• InChIKey: PTGBGMMAQWLVMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~2~-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.826481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.699188
• LogD (pH = 7.4): 3.7686536
• Log P: 4.0134163
• 摩尔折射率: 103.8464 cm^3
• 极化性: 39.821266 Å^3
• 极化表面积: 79.62 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: 2
• 质子供体: 3
• Log P: 2.94
• LOG S: -4.24
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4