1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)guanidine

• ChemBase编号: 218587
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1([nH]c(=O)cc(n1)C)NC(=N)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=N)Nc1nc(C)cc(=O)[nH]1)c[nH]2
• InChI: InChI=1S/C17H20N6O2/c1-10-7-15(24)22-17(21-10)23-16(18)19-6-5-11-9-20-14-4-3-12(25-2)8-13(11)14/h3-4,7-9,20H,5-6H2,1-2H3,(H4,18,19,21,22,23,24)
• InChIKey: SKYHHQDTDLNUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)guanidine
• IUPAC传统名: 1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine

登记号

• PubChem SID: 164274497
• PubChem CID: 16408541

理论计算性质

• Acid pKa: 11.305505
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.9871816
• LogD (pH = 7.4): -0.89618766
• Log P: 1.1744791
• 摩尔折射率: 106.3741 cm^3
• 极化性: 36.6644 Å^3
• 极化表面积: 114.39 Å^2
• 可自由旋转的化学键: 5
• 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