4-ethyl-N-(2-hydroxy-3-methoxypropyl)-N,5-dimethylpyrimidin-2-amine

• ChemBase编号: 384067
• 分子式: C12H21N3O2
• 平均质量: 239.31404
• 单一同位素质量: 239.16337693
• SMILES: c1(ncc(c(n1)CC)C)N(CC(O)COC)C
• Canonical SMILES: COCC(CN(c1ncc(c(n1)CC)C)C)O
• InChI: InChI=1S/C12H21N3O2/c1-5-11-9(2)6-13-12(14-11)15(3)7-10(16)8-17-4/h6,10,16H,5,7-8H2,1-4H3
• InChIKey: FQIAEBAQZMWTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-(2-hydroxy-3-methoxypropyl)-N,5-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N-(2-hydroxy-3-methoxypropyl)-N,5-dimethylpyrimidin-2-amine
• 别名: 1-[(4-ethyl-5-methylpyrimidin-2-yl)(methyl)amino]-3-methoxypropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.080107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.495605
• LogD (pH = 7.4): 1.504468
• Log P: 1.5045823
• 摩尔折射率: 68.3625 cm^3
• 极化性: 25.580244 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.0
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6