N4-(furan-3-ylmethyl)-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine

• ChemBase编号: 558447
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(Cc1cocc1)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)Cc1cocc1
• InChI: InChI=1S/C14H20N4O/c1-10-11(2)15-14(17(3)4)16-13(10)18(5)8-12-6-7-19-9-12/h6-7,9H,8H2,1-5H3
• InChIKey: HZFQDRSZUHOBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(furan-3-ylmethyl)-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-(furan-3-ylmethyl)-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• 别名: N~4~-(3-furylmethyl)-N~2~,N~2~,N~4~,5,6-pentamethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.394273
• LogD (pH = 7.4): 2.72057
• Log P: 3.0485768
• 摩尔折射率: 78.5977 cm^3
• 极化性: 28.165018 Å^3
• 极化表面积: 45.4 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.0
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4