4-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 747131
• 分子式: C17H28N4S
• 平均质量: 320.49602
• 单一同位素质量: 320.20346792
• SMILES: n1c(nccc1CN1CCC(N2CCSCC2)CC1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C17H28N4S/c1-14(2)17-18-6-3-15(19-17)13-20-7-4-16(5-8-20)21-9-11-22-12-10-21/h3,6,14,16H,4-5,7-13H2,1-2H3
• InChIKey: MZEQJXSZMSLESE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4269363
• LogD (pH = 7.4): 0.37549186
• Log P: 2.177162
• 摩尔折射率: 95.3798 cm^3
• 极化性: 37.064 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.63
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4