N-[2-(5-methylfuran-2-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 398056
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1c(nccc1c1cnccc1)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C16H16N4O/c1-12-4-5-14(21-12)6-9-18-16-19-10-7-15(20-16)13-3-2-8-17-11-13/h2-5,7-8,10-11H,6,9H2,1H3,(H,18,19,20)
• InChIKey: KBUVBIVSPJVMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.4852295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0341387
• LogD (pH = 7.4): 2.0605967
• Log P: 2.0609436
• 摩尔折射率: 82.488 cm^3
• 极化性: 31.567514 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.91
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5