N-(furan-3-ylmethyl)-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 350343
• 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(Cc2cocc2)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1ccoc1
• InChI: InChI=1S/C16H19N5O/c1-11-15(12(2)21(4)19-11)14-5-7-17-16(18-14)20(3)9-13-6-8-22-10-13/h5-8,10H,9H2,1-4H3
• InChIKey: NBAGZDHZNOIOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(3-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): 2.4905262
• LogD (pH = 7.4): 2.493118
• Log P: 2.4931512
• 摩尔折射率: 97.6317 cm^3
• 极化性: 32.863308 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