[(2-ethylpyrimidin-4-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase编号: 602676
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(nccc1CN(CC1CN(CC1)CCOC)C)CC
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1ccnc(n1)CC)C
• InChI: InChI=1S/C16H28N4O/c1-4-16-17-7-5-15(18-16)13-19(2)11-14-6-8-20(12-14)9-10-21-3/h5,7,14H,4,6,8-13H2,1-3H3
• InChIKey: RVMSPCPBOFJBNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• 别名: 1-(2-ethylpyrimidin-4-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0114348
• LogD (pH = 7.4): -0.8777924
• Log P: 1.2632442
• 摩尔折射率: 86.6069 cm^3
• 极化性: 33.574917 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.68
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8