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

• ChemBase编号: 708342
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nc(c(cn1)C(=O)C)C)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C17H17N5O2/c1-11-15(12(2)23)9-19-17(20-11)22(3)10-14-8-16(21-24-14)13-4-6-18-7-5-13/h4-9H,10H2,1-3H3
• InChIKey: KINNBMHAGMZOET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7519045
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3439732
• LogD (pH = 7.4): 1.3499296
• Log P: 1.350006
• 摩尔折射率: 90.6306 cm^3
• 极化性: 34.494724 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.76
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5