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

• ChemBase编号: 638953
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2occc2)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1ccco1
• InChI: InChI=1S/C16H19N5O/c1-11-15(12(2)21(4)19-11)14-7-8-17-16(18-14)20(3)10-13-6-5-9-22-13/h5-9H,10H2,1-4H3
• InChIKey: YPGOTMXOVWQHTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4105964
• LogD (pH = 7.4): 2.41312
• Log P: 2.4131522
• 摩尔折射率: 97.5092 cm^3
• 极化性: 32.86405 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: 1.89
• LOG S: -2.98
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4