5,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 432418
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(nc(c(c1NCc1nocc1)C)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1C)NCc1nocc1)N1CCCC1
• InChI: InChI=1S/C14H19N5O/c1-10-11(2)16-14(19-6-3-4-7-19)17-13(10)15-9-12-5-8-20-18-12/h5,8H,3-4,6-7,9H2,1-2H3,(H,15,16,17)
• InChIKey: LQZAPAFZFIWQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: N-(3-isoxazolylmethyl)-5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.598135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46795657
• LogD (pH = 7.4): 1.7939929
• Log P: 2.1248803
• 摩尔折射率: 80.3103 cm^3
• 极化性: 28.418343 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 2.41
• LOG S: -3.25
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4