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

• ChemBase编号: 690842
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1ncnc(c1)N)C
• Canonical SMILES: Nc1ncnc(c1)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C16H19N5/c1-9-4-12(7-18-15-6-14(17)19-8-20-15)16-13(5-9)10(2)11(3)21-16/h4-6,8,21H,7H2,1-3H3,(H3,17,18,19,20)
• InChIKey: GHPHEXXHBHGWDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.48541
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3292137
• LogD (pH = 7.4): 2.6702693
• Log P: 2.932142
• 摩尔折射率: 89.1747 cm^3
• 极化性: 32.754025 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.36
• LOG S: -3.27
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3