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

• ChemBase编号: 371804
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(c2nc(ncc2C)NCCc2occc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCCc2ccco2)ncc1C
• InChI: InChI=1S/C15H17N5O/c1-11-8-17-15(16-6-5-13-4-3-7-21-13)19-14(11)12-9-18-20(2)10-12/h3-4,7-10H,5-6H2,1-2H3,(H,16,17,19)
• InChIKey: HWBSGYZANZFWGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.159578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0187442
• LogD (pH = 7.4): 2.0203161
• Log P: 2.0203362
• 摩尔折射率: 93.4398 cm^3
• 极化性: 31.030663 Å^3
• 极化表面积: 68.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.31
• 极化表面积: 68.77 Å^2