N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-6-(propan-2-yl)-1H-indole-2-carboxamide

• ChemBase编号: 741788
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1([nH]c2c(c1)ccc(c2)C(C)C)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1cc2c([nH]1)cc(cc2)C(C)C
• InChI: InChI=1S/C19H22N4O2/c1-11(2)13-4-5-14-10-16(22-15(14)9-13)19(25)20-7-6-17-21-12(3)8-18(24)23-17/h4-5,8-11,22H,6-7H2,1-3H3,(H,20,25)(H,21,23,24)
• InChIKey: AJINJXPIZFPIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-6-(propan-2-yl)-1H-indole-2-carboxamide
• IUPAC传统名: 6-isopropyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 6-isopropyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.246805
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9425681
• LogD (pH = 7.4): 1.9372324
• Log P: 1.942665
• 摩尔折射率: 98.497 cm^3
• 极化性: 37.67041 Å^3
• 极化表面积: 86.35 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: 3
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.28
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5