2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 842121
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: C(=O)(CC1N(Cc2cnc(nc2)N(C)C)CCOC1)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)CC1COCCN1Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H27N5O2S/c1-20(2)17-18-10-14(11-19-17)12-22-3-6-24-13-15(22)9-16(23)21-4-7-25-8-5-21/h10-11,15H,3-9,12-13H2,1-2H3
• InChIKey: ZYJPEFOSQNYVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-1-(thiomorpholin-4-yl)ethanone
• 别名: N,N-dimethyl-5-({3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-morpholinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.39221907
• LogD (pH = 7.4): 0.31263012
• Log P: 0.33579305
• 摩尔折射率: 102.144 cm^3
• 极化性: 38.667664 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5