N4-ethyl-N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 498338
• 分子式: C22H22FN5
• 平均质量: 375.4419832
• 单一同位素质量: 375.18592395
• SMILES: c1([nH]c2c(c1C)cc(CNc1nc(ccn1)NCC)cc2)c1ccc(cc1)F
• Canonical SMILES: CCNc1ccnc(n1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN5/c1-3-24-20-10-11-25-22(28-20)26-13-15-4-9-19-18(12-15)14(2)21(27-19)16-5-7-17(23)8-6-16/h4-12,27H,3,13H2,1-2H3,(H2,24,25,26,28)
• InChIKey: NBXYAMXRPJQMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-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: 14.8084
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.395282
• LogD (pH = 7.4): 4.471612
• Log P: 4.671928
• 摩尔折射率: 114.0884 cm^3
• 极化性: 43.51243 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 4.13
• LOG S: -5.46
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6