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

• ChemBase编号: 402825
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(c(cnc1NCCN1C(CO)CCCC1)C)N(C)C
• Canonical SMILES: OCC1CCCCN1CCNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C15H27N5O/c1-12-10-17-15(18-14(12)19(2)3)16-7-9-20-8-5-4-6-13(20)11-21/h10,13,21H,4-9,11H2,1-3H3,(H,16,17,18)
• InChIKey: UGUMOVCIQJFIQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071283
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4766912
• LogD (pH = 7.4): 0.6861701
• Log P: 1.6558981
• 摩尔折射率: 88.769 cm^3
• 极化性: 32.412865 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: 2.75
• LOG S: -2.68
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6