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

• ChemBase编号: 412653
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1CCN(Cc2nc(ncc2)C(C)C)CC1)N1CCOCC1
• Canonical SMILES: CC(c1nccc(n1)CN1CCN(CC1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H27N5O3S/c1-14(2)16-17-4-3-15(18-16)13-19-5-7-20(8-6-19)25(22,23)21-9-11-24-12-10-21/h3-4,14H,5-13H2,1-2H3
• InChIKey: KQORZRDZVQKEOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.20853628
• LogD (pH = 7.4): 0.26519522
• Log P: 0.26596755
• 摩尔折射率: 96.1335 cm^3
• 极化性: 38.20036 Å^3
• 极化表面积: 78.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: -2.18
• LOG S: -0.33
• 极化表面积: 78.87 Å^2