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

• ChemBase编号: 643193
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(NC(C)C)ccn1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(n1)NC(C)C)C
• InChI: InChI=1S/C20H27N5/c1-6-17-14(5)16-10-13(4)9-15(19(16)24-17)11-22-20-21-8-7-18(25-20)23-12(2)3/h7-10,12,24H,6,11H2,1-5H3,(H2,21,22,23,25)
• InChIKey: PUAFWCVULNMZIL-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]-N4-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N4-isopropylpyrimidine-2,4-diamine
• 别名: N~2~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N~4~-isopropylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.748198
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.346616
• LogD (pH = 7.4): 4.4227476
• Log P: 4.61408
• 摩尔折射率: 107.992 cm^3
• 极化性: 40.140827 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: 4.09
• LOG S: -5.15
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6