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

• ChemBase编号: 458441
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(cc(nc1C)C1CNCCC1)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNc1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C17H29N5O/c1-13-20-16(14-3-2-6-18-12-14)11-17(21-13)19-7-10-22-8-4-15(23)5-9-22/h11,14-15,18,23H,2-10,12H2,1H3,(H,19,20,21)
• InChIKey: YFUUKEVPJVXBBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179288
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.425804
• LogD (pH = 7.4): -2.5493412
• Log P: 0.44282573
• 摩尔折射率: 94.4665 cm^3
• 极化性: 35.67338 Å^3
• 极化表面积: 73.31 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: 3
• Log P: 0.42
• LOG S: -0.88
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 5