5-methanesulfonyl-N-[2-(morpholin-4-yl)ethyl]-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 344857
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCN1CCOCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCCN1CCOCC1
• InChI: InChI=1S/C16H27N5O3S/c1-25(22,23)14-12-19-16(18-5-6-21-7-9-24-10-8-21)20-15(14)13-3-2-4-17-11-13/h12-13,17H,2-11H2,1H3,(H,18,19,20)
• InChIKey: IGQNJRRAUJZOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-[2-(morpholin-4-yl)ethyl]-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-N-[2-(morpholin-4-yl)ethyl]-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: 5-(methylsulfonyl)-N-(2-morpholin-4-ylethyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.054393
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.959751
• LogD (pH = 7.4): -2.6489859
• Log P: -0.7673923
• 摩尔折射率: 98.8284 cm^3
• 极化性: 38.17543 Å^3
• 极化表面积: 96.45 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: 7
• 质子供体: 2
• Log P: -1.41
• LOG S: 0.32
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6