1-[1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 605963
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(CC1)N1CCCC(C1)O)N
• InChI: InChI=1S/C19H33N5O/c1-3-4-7-17-14(2)21-19(20)22-18(17)23-11-8-15(9-12-23)24-10-5-6-16(25)13-24/h15-16,25H,3-13H2,1-2H3,(H2,20,21,22)
• InChIKey: IHRXYHKUGVTJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-ol
• 别名: 1'-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885331
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6342487
• LogD (pH = 7.4): 0.10275477
• Log P: 2.382863
• 摩尔折射率: 104.5011 cm^3
• 极化性: 38.969536 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.24
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5