1-{2-[(1H-indol-5-ylmethyl)amino]-4-methylpyrimidin-5-yl}ethan-1-one

• ChemBase编号: 692460
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(c(nc(nc1)NCc1cc2c([nH]cc2)cc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H16N4O/c1-10-14(11(2)21)9-19-16(20-10)18-8-12-3-4-15-13(7-12)5-6-17-15/h3-7,9,17H,8H2,1-2H3,(H,18,19,20)
• InChIKey: YLAHMCARBRGXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1H-indol-5-ylmethyl)amino]-4-methylpyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[(1H-indol-5-ylmethyl)amino]-4-methylpyrimidin-5-yl}ethanone
• 别名: 1-{2-[(1H-indol-5-ylmethyl)amino]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 14.109844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7116737
• LogD (pH = 7.4): 1.7135286
• Log P: 1.7135524
• 摩尔折射率: 83.5555 cm^3
• 极化性: 31.8231 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.06
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4