4-ethyl-5-methyl-N-[3-(oxolan-3-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 666655
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: n1c(nc(c(c1)C)CC)NCCCC1COCC1
• Canonical SMILES: CCc1nc(NCCCC2COCC2)ncc1C
• InChI: InChI=1S/C14H23N3O/c1-3-13-11(2)9-16-14(17-13)15-7-4-5-12-6-8-18-10-12/h9,12H,3-8,10H2,1-2H3,(H,15,16,17)
• InChIKey: FFAOXOHOCLECSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-[3-(oxolan-3-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-N-[3-(oxolan-3-yl)propyl]pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-N-[3-(tetrahydrofuran-3-yl)propyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.773067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3993385
• LogD (pH = 7.4): 2.412808
• Log P: 2.4129825
• 摩尔折射率: 75.0162 cm^3
• 极化性: 27.900278 Å^3
• 极化表面积: 47.04 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.02
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6