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

• ChemBase编号: 400458
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1([nH]c2c(c1C)cc(cc2CNc1ncnc(c1)N)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNc2ncnc(c2)N)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-13-8-16(11-23-19-10-18(22)24-12-25-19)21-17(9-13)14(2)20(26-21)15-6-4-3-5-7-15/h3-10,12,26H,11H2,1-2H3,(H3,22,23,24,25)
• InChIKey: VJFNUEOFNKWRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine
• IUPAC传统名: N4-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 16.053225
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.696879
• LogD (pH = 7.4): 4.0379343
• Log P: 4.299807
• 摩尔折射率: 109.0387 cm^3
• 极化性: 42.02343 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: 3.81
• LOG S: -4.96
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4