3-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 580970
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C1(=O)Nc2c(C1CCNc1nc(cc(n1)C)C1CCC1)cccc2
• Canonical SMILES: Cc1nc(NCCC2C(=O)Nc3c2cccc3)nc(c1)C1CCC1
• InChI: InChI=1S/C19H22N4O/c1-12-11-17(13-5-4-6-13)23-19(21-12)20-10-9-15-14-7-2-3-8-16(14)22-18(15)24/h2-3,7-8,11,13,15H,4-6,9-10H2,1H3,(H,22,24)(H,20,21,23)
• InChIKey: TYRPBOAYKNYTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-1,3-dihydroindol-2-one
• 别名: 3-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 13.162174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.740808
• LogD (pH = 7.4): 2.8286612
• Log P: 2.8299084
• 摩尔折射率: 96.4731 cm^3
• 极化性: 35.424164 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.41
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5