N2-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N2,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 510573
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(N(CC2CN(CCC2)CCOC)C)nccc1NC
• Canonical SMILES: COCCN1CCCC(C1)CN(c1nccc(n1)NC)C
• InChI: InChI=1S/C15H27N5O/c1-16-14-6-7-17-15(18-14)19(2)11-13-5-4-8-20(12-13)9-10-21-3/h6-7,13H,4-5,8-12H2,1-3H3,(H,16,17,18)
• InChIKey: JYUKITHCNMJTRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N2,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N2,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N~2~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7681255
• LogD (pH = 7.4): -0.10338283
• Log P: 1.385789
• 摩尔折射率: 88.818 cm^3
• 极化性: 32.56132 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 1.99
• LOG S: -2.04
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7