1-(2-{[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}ethyl)piperidin-3-ol

• ChemBase编号: 791870
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nc(cc(n1)C)NCCN1CC(O)CCC1)N1CCOCC1
• Canonical SMILES: OC1CCCN(C1)CCNc1cc(C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H27N5O2/c1-13-11-15(17-4-6-20-5-2-3-14(22)12-20)19-16(18-13)21-7-9-23-10-8-21/h11,14,22H,2-10,12H2,1H3,(H,17,18,19)
• InChIKey: AXCSIVPDHGRJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}ethyl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}ethyl)piperidin-3-ol
• 别名: 1-{2-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]ethyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886423
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6974504
• LogD (pH = 7.4): -0.65799
• Log P: 0.61077774
• 摩尔折射率: 92.7928 cm^3
• 极化性: 34.234978 Å^3
• 极化表面积: 73.75 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: 2
• Log P: 1.78
• LOG S: -2.06
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 5