[1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol

• ChemBase编号: 585634
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1c(nc(c(c1NCCN1C(CO)CCCC1)C)C)N(C)C
• Canonical SMILES: OCC1CCCCN1CCNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C16H29N5O/c1-12-13(2)18-16(20(3)4)19-15(12)17-8-10-21-9-6-5-7-14(21)11-22/h14,22H,5-11H2,1-4H3,(H,17,18,19)
• InChIKey: WMVDYAAMEIMYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• IUPAC传统名: [1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• 别名: [1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.1126375
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6501706
• LogD (pH = 7.4): 0.41405687
• Log P: 1.7872683
• 摩尔折射率: 93.3605 cm^3
• 极化性: 34.1753 Å^3
• 极化表面积: 64.52 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: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -3.17
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6