N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 354570
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: n1c(c(C(=O)NCCN2c3c(CC2)cccc3)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H18N4O2S/c24-18(14-12-21-17(22-19(14)25)16-6-3-11-26-16)20-8-10-23-9-7-13-4-1-2-5-15(13)23/h1-6,11-12H,7-10H2,(H,20,24)(H,21,22,25)
• InChIKey: OFOWPPXRQGTWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.675678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0695662
• LogD (pH = 7.4): 4.0765786
• Log P: 4.076896
• 摩尔折射率: 113.12 cm^3
• 极化性: 38.23889 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.85
• LOG S: -4.31
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5