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

• ChemBase编号: 595429
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(ncc1)N)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1ccnc(n1)N
• InChI: InChI=1S/C16H19N5/c1-3-13-10(2)12-8-11(4-5-14(12)20-13)9-19-15-6-7-18-16(17)21-15/h4-8,20H,3,9H2,1-2H3,(H3,17,18,19,21)
• InChIKey: HIEFEBZOMWWBPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.747637
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6866357
• LogD (pH = 7.4): 2.7419243
• Log P: 3.0255713
• 摩尔折射率: 88.29 cm^3
• 极化性: 32.837467 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: 3.57
• LOG S: -4.3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4