4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 837467
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: c1(c(nc(nc1)c1sccc1)O)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccs1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C20H18N4O2S/c1-23(10-11-24-9-8-14-5-2-3-6-16(14)24)20(26)15-13-21-18(22-19(15)25)17-7-4-12-27-17/h2-9,12-13H,10-11H2,1H3,(H,21,22,25)
• InChIKey: XQQRNSUSQUUNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(indol-1-yl)ethyl]-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.669712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4329743
• LogD (pH = 7.4): 4.43275
• Log P: 4.432977
• 摩尔折射率: 116.2617 cm^3
• 极化性: 41.250904 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.2
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5