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

• ChemBase编号: 677450
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nc(cc(n1)c1cc(cc(c1)CCC1NCCCC1)O)N)N1CCOCC1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cc(N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c22-20-14-19(24-21(25-20)26-7-9-28-10-8-26)16-11-15(12-18(27)13-16)4-5-17-3-1-2-6-23-17/h11-14,17,23,27H,1-10H2,(H2,22,24,25)
• InChIKey: IVHUPNWGUZYQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.570679
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.9622825
• LogD (pH = 7.4): 0.60805756
• Log P: 2.4713435
• 摩尔折射率: 112.3466 cm^3
• 极化性: 43.30748 Å^3
• 极化表面积: 96.53 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: 2.72
• LOG S: -2.73
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5