4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(furan-3-ylmethyl)-N-methylpyrimidin-2-amine

• ChemBase编号: 656098
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2cocc2)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N(Cc1cocc1)C)C
• InChI: InChI=1S/C15H17N5O/c1-11-13(9-20(3)18-11)14-4-6-16-15(17-14)19(2)8-12-5-7-21-10-12/h4-7,9-10H,8H2,1-3H3
• InChIKey: QIOACHXSWYDBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(furan-3-ylmethyl)-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-(furan-3-ylmethyl)-N-methylpyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-furylmethyl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2919006
• LogD (pH = 7.4): 2.2935686
• Log P: 2.2935898
• 摩尔折射率: 92.482 cm^3
• 极化性: 31.101143 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.92
• LOG S: -2.91
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4