2-tert-butyl-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 840688
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(c(C(=O)NCCCN2c3c(CC2)cccc3)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-20(2,3)19-22-13-15(18(26)23-19)17(25)21-10-6-11-24-12-9-14-7-4-5-8-16(14)24/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: FKMCQTKWFOBJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3847876
• LogD (pH = 7.4): 4.4416084
• Log P: 4.442527
• 摩尔折射率: 104.0112 cm^3
• 极化性: 38.410698 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.29
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6