5-ethyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylpyrimidin-2-amine

• ChemBase编号: 753220
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(ncc(cn1)CC)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(c1ncc(cn1)CC)C
• InChI: InChI=1S/C15H26N4O/c1-4-13-9-16-15(17-10-13)18(2)11-14-5-6-19(12-14)7-8-20-3/h9-10,14H,4-8,11-12H2,1-3H3
• InChIKey: GMJFKIBGKPIQTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylpyrimidin-2-amine
• 别名: 5-ethyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3016562
• LogD (pH = 7.4): 0.3468244
• Log P: 1.8319749
• 摩尔折射率: 83.3519 cm^3
• 极化性: 31.346281 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.14
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7