N-(furan-3-ylmethyl)-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 608876
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(c2nc(ncc2C)NCc2cocc2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCc1ccoc1
• InChI: InChI=1S/C14H15N5O/c1-10-7-15-14(16-8-11-4-6-20-9-11)18-13(10)12-3-5-17-19(12)2/h3-7,9H,8H2,1-2H3,(H,15,16,18)
• InChIKey: FUNCGYNCOHWVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-(3-furylmethyl)-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.00927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9569699
• LogD (pH = 7.4): 1.9603335
• Log P: 1.9603765
• 摩尔折射率: 88.5744 cm^3
• 极化性: 29.254576 Å^3
• 极化表面积: 68.77 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: 1.95
• LOG S: -2.83
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4