N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 853900
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(cc(n1)C)NC)C
• Canonical SMILES: CNc1nc(NCc2cc(C)cc3c2[nH]c(c3C)CC)nc(c1)C
• InChI: InChI=1S/C19H25N5/c1-6-16-13(4)15-8-11(2)7-14(18(15)23-16)10-21-19-22-12(3)9-17(20-5)24-19/h7-9,23H,6,10H2,1-5H3,(H2,20,21,22,24)
• InChIKey: BEGDNMBWSOZLQX-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]-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.895567
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.150677
• LogD (pH = 7.4): 3.3381283
• Log P: 3.972067
• 摩尔折射率: 103.4161 cm^3
• 极化性: 38.214428 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.67
• LOG S: -4.69
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5