N-{[1-(ethoxymethyl)cyclopropyl]methyl}-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 636703
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(nc(nc(c1C)C)C)NCC1(CC1)COCC
• Canonical SMILES: CCOCC1(CNc2nc(C)nc(c2C)C)CC1
• InChI: InChI=1S/C14H23N3O/c1-5-18-9-14(6-7-14)8-15-13-10(2)11(3)16-12(4)17-13/h5-9H2,1-4H3,(H,15,16,17)
• InChIKey: QUHNSSXPWNZSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclopropyl]methyl}-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclopropyl]methyl}-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-{[1-(ethoxymethyl)cyclopropyl]methyl}-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.31
• 极化表面积: 47.04 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91367775
• LogD (pH = 7.4): 2.1709569
• Log P: 2.2878826
• 摩尔折射率: 75.1013 cm^3
• 极化性: 27.820705 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6