4-[2-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperazin-1-yl)ethyl]morpholine

• ChemBase编号: 788420
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(nccc1CN1CCN(CCN2CCOCC2)CC1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCN(CC1)CCN1CCOCC1)C
• InChI: InChI=1S/C18H31N5O/c1-16(2)18-19-4-3-17(20-18)15-23-9-7-21(8-10-23)5-6-22-11-13-24-14-12-22/h3-4,16H,5-15H2,1-2H3
• InChIKey: NEMJYFMNVLVCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperazin-1-yl)ethyl]morpholine
• IUPAC传统名: 4-(2-{4-[(2-isopropylpyrimidin-4-yl)methyl]piperazin-1-yl}ethyl)morpholine
• 别名: 4-(2-{4-[(2-isopropylpyrimidin-4-yl)methyl]piperazin-1-yl}ethyl)morpholine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: -0.71
• LOG S: -0.02
• 极化表面积: 44.73 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3034525
• LogD (pH = 7.4): 0.6306522
• Log P: 1.3670633
• 摩尔折射率: 97.7123 cm^3
• 极化性: 38.055656 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6