N-[1-(furan-2-yl)ethyl]-5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 566983
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(c2nc(ncc2OC)NC(c2occc2)C)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NC(c1ccco1)C
• InChI: InChI=1S/C15H17N5O2/c1-10(12-5-4-8-22-12)18-15-16-9-13(21-3)14(19-15)11-6-7-17-20(11)2/h4-10H,1-3H3,(H,16,18,19)
• InChIKey: BIGDDWUIOLOWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-5-methoxy-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-[1-(2-furyl)ethyl]-5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.982235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6234057
• LogD (pH = 7.4): 1.6258289
• Log P: 1.62586
• 摩尔折射率: 94.2927 cm^3
• 极化性: 31.862368 Å^3
• 极化表面积: 78.0 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.13
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5