6-methoxy-N4-methyl-N4-[2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 671331
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: n1c(cc(nc1N)OC)N(CCN1CCOCC1)C
• Canonical SMILES: COc1cc(nc(n1)N)N(CCN1CCOCC1)C
• InChI: InChI=1S/C12H21N5O2/c1-16(3-4-17-5-7-19-8-6-17)10-9-11(18-2)15-12(13)14-10/h9H,3-8H2,1-2H3,(H2,13,14,15)
• InChIKey: OECNRIAZODDQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N4-methyl-N4-[2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methoxy-N4-methyl-N4-[2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-methoxy-N~4~-methyl-N~4~-[2-(4-morpholinyl)ethyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 16.358425
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0688304
• LogD (pH = 7.4): 0.7025975
• Log P: 0.8390272
• 摩尔折射率: 75.9811 cm^3
• 极化性: 27.748695 Å^3
• 极化表面积: 76.74 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.66
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 5