3-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 756257
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(nc(cc1NC1CC1)c1cc(cc(c1)CCC1NCCCC1)O)N
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C20H27N5O/c21-20-24-18(12-19(25-20)23-16-6-7-16)14-9-13(10-17(26)11-14)4-5-15-3-1-2-8-22-15/h9-12,15-16,22,26H,1-8H2,(H3,21,23,24,25)
• InChIKey: AUTFFDAXNWSVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.571225
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.1375766
• LogD (pH = 7.4): 0.6079655
• Log P: 2.5199661
• 摩尔折射率: 106.2485 cm^3
• 极化性: 40.78494 Å^3
• 极化表面积: 96.09 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: 4
• Log P: 3.41
• LOG S: -3.1
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 6