2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-5-methylpyrimidin-4-amine

• ChemBase编号: 647358
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1c(N2CCN(CC3CCN(CC3)CCOC)CC2)ncc(c1N)C
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C18H32N6O/c1-15-13-20-18(21-17(15)19)24-9-7-23(8-10-24)14-16-3-5-22(6-4-16)11-12-25-2/h13,16H,3-12,14H2,1-2H3,(H2,19,20,21)
• InChIKey: CSMGQGSFCAXAOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-5-methylpyrimidin-4-amine
• IUPAC传统名: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-5-methylpyrimidin-4-amine
• 别名: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-5-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.7406554
• LogD (pH = 7.4): -1.0535616
• Log P: 1.4030693
• 摩尔折射率: 104.5147 cm^3
• 极化性: 38.80756 Å^3
• 极化表面积: 70.75 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.56
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6