N4-ethyl-N2-(furan-3-ylmethyl)-N2,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 673203
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: n1c(N(Cc2cocc2)C)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N(Cc1cocc1)C)C
• InChI: InChI=1S/C13H18N4O/c1-4-16(2)12-5-7-14-13(15-12)17(3)9-11-6-8-18-10-11/h5-8,10H,4,9H2,1-3H3
• InChIKey: UKPBVFPEIRHANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-(furan-3-ylmethyl)-N2,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-(furan-3-ylmethyl)-N2,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-(3-furylmethyl)-N~2~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.589181
• LogD (pH = 7.4): 2.6359975
• Log P: 2.7605934
• 摩尔折射率: 73.7136 cm^3
• 极化性: 26.479172 Å^3
• 极化表面积: 45.4 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.54
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5