1-(4-methyl-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 393286
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(nc(c(cn1)C(=O)C)C)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)C)Cc1ccncc1C
• InChI: InChI=1S/C15H18N4O/c1-10-7-16-6-5-13(10)9-19(4)15-17-8-14(12(3)20)11(2)18-15/h5-8H,9H2,1-4H3
• InChIKey: ZXYFRWFEWRZPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.754387
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2689075
• LogD (pH = 7.4): 1.5404322
• Log P: 1.5458051
• 摩尔折射率: 79.5881 cm^3
• 极化性: 29.320278 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -1.55
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4