1-{4-methyl-2-[methyl(quinoxalin-2-ylmethyl)amino]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 445650
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc(c(cn1)C(=O)C)C)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H17N5O/c1-11-14(12(2)23)9-19-17(20-11)22(3)10-13-8-18-15-6-4-5-7-16(15)21-13/h4-9H,10H2,1-3H3
• InChIKey: WYUKCRWGADPUMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.752499
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.656078
• LogD (pH = 7.4): 1.6573445
• Log P: 1.6573606
• 摩尔折射率: 87.574 cm^3
• 极化性: 34.18313 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.92
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4