{1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-3-ethylpiperidin-3-yl}methanol

• ChemBase编号: 667212
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(N2CC(CO)(CCC2)CC)cc(nc1N)OC(C)C
• Canonical SMILES: CCC1(CO)CCCN(C1)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C15H26N4O2/c1-4-15(10-20)6-5-7-19(9-15)12-8-13(21-11(2)3)18-14(16)17-12/h8,11,20H,4-7,9-10H2,1-3H3,(H2,16,17,18)
• InChIKey: UQBDGSUXQLNOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-3-ethylpiperidin-3-yl}methanol
• IUPAC传统名: [1-(2-amino-6-isopropoxypyrimidin-4-yl)-3-ethylpiperidin-3-yl]methanol
• 别名: [1-(2-amino-6-isopropoxypyrimidin-4-yl)-3-ethylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.048513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2961688
• LogD (pH = 7.4): 2.46393
• Log P: 2.5694034
• 摩尔折射率: 85.4423 cm^3
• 极化性: 31.653906 Å^3
• 极化表面积: 84.5 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: 3.15
• LOG S: -4.03
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5