N4-(furan-3-ylmethyl)-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 727967
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(cc(nc1N)N(Cc1cocc1)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1cocc1)C
• InChI: InChI=1S/C14H19N5O2/c1-18(9-11-2-5-21-10-11)12-8-13(17-14(15)16-12)19-3-6-20-7-4-19/h2,5,8,10H,3-4,6-7,9H2,1H3,(H2,15,16,17)
• InChIKey: MNZHRLRZBWXEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(furan-3-ylmethyl)-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-(furan-3-ylmethyl)-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-(3-furylmethyl)-N~4~-methyl-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

Provided by Chembridge

• LOG S: -3.09
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.09

JChem

• 摩尔折射率: 83.0534 cm^3
• 极化性: 29.45993 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.021654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.70123804
• LogD (pH = 7.4): 1.8517554
• Log P: 1.9508165