N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-hydroxy-1,2-dimethyl-1H-indole-3-carboxamide

• ChemBase编号: 779707
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)NCCn1c(C)cc(nc1=O)C)c(n2C)C
• InChI: InChI=1S/C19H22N4O3/c1-11-9-12(2)23(19(26)21-11)8-7-20-18(25)17-13(3)22(4)16-6-5-14(24)10-15(16)17/h5-6,9-10,24H,7-8H2,1-4H3,(H,20,25)
• InChIKey: PZRKGXYGIFXEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-hydroxy-1,2-dimethyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-hydroxy-1,2-dimethylindole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-5-hydroxy-1,2-dimethyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.499705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1298451
• LogD (pH = 7.4): 1.126472
• Log P: 1.1298888
• 摩尔折射率: 101.449 cm^3
• 极化性: 38.195324 Å^3
• 极化表面积: 86.93 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.7
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 4