3-(4,6-dimethylpyrimidin-2-yl)-1-[2-(1H-indol-3-yl)ethyl]guanidine

• ChemBase编号: 197891
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(NC(=N)NCCc2c[nH]c3c2cccc3)nc(cc(n1)C)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N6/c1-11-9-12(2)22-17(21-11)23-16(18)19-8-7-13-10-20-15-6-4-3-5-14(13)15/h3-6,9-10,20H,7-8H2,1-2H3,(H3,18,19,21,22,23)
• InChIKey: LRXTUBHKBZJFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethylpyrimidin-2-yl)-1-[2-(1H-indol-3-yl)ethyl]guanidine
• IUPAC传统名: 3-(4,6-dimethylpyrimidin-2-yl)-1-[2-(1H-indol-3-yl)ethyl]guanidine

登记号

• PubChem SID: 164253801
• PubChem CID: 2947810

理论计算性质

• Acid pKa: 17.162128
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.08560908
• LogD (pH = 7.4): 1.4073572
• Log P: 2.3547606
• 摩尔折射率: 103.2138 cm^3
• 极化性: 35.320137 Å^3
• 极化表面积: 89.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds