N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 846825
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1c(cc(o1)C)CNc1nc(c2cnccc2)ccn1
• Canonical SMILES: Cc1onc(c1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C14H13N5O/c1-10-7-12(19-20-10)9-17-14-16-6-4-13(18-14)11-3-2-5-15-8-11/h2-8H,9H2,1H3,(H,16,17,18)
• InChIKey: CVPGLACLRSHXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[(5-methyl-3-isoxazolyl)methyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.828357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3605893
• LogD (pH = 7.4): 1.3864157
• Log P: 1.3867546
• 摩尔折射率: 76.1515 cm^3
• 极化性: 28.908777 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 0.78
• LOG S: -2.16
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4