3,5,7-trimethyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 588845
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H20N4O2/c1-9-5-10(2)16-13(6-9)12(4)17(22-16)18(24)19-8-14-20-11(3)7-15(23)21-14/h5-7,22H,8H2,1-4H3,(H,19,24)(H,20,21,23)
• InChIKey: KVKXQLBUFCNJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.111356
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0007975
• LogD (pH = 7.4): 1.993508
• Log P: 2.0009072
• 摩尔折射率: 94.7304 cm^3
• 极化性: 35.674374 Å^3
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.97
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 3