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

• ChemBase编号: 218099
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1([nH]c(=O)cc(n1)C)NC(=N)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: N=C(Nc1nc(C)cc(=O)[nH]1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N6O/c1-10-8-14(23)21-16(20-10)22-15(17)18-7-6-11-9-19-13-5-3-2-4-12(11)13/h2-5,8-9,19H,6-7H2,1H3,(H4,17,18,20,21,22,23)
• InChIKey: SUTDHLDPXDLEKT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274009
• PubChem CID: 16408079

理论计算性质

• Acid pKa: 11.339614
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -0.82993966
• LogD (pH = 7.4): -0.76227933
• Log P: 1.3055553
• 摩尔折射率: 99.9109 cm^3
• 极化性: 34.146027 Å^3
• 极化表面积: 105.16 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