{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 735322
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(cc(nc1N)N1CCC(C(c2ncccc2)O)CC1)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C19H26N6O2/c20-19-22-16(13-17(23-19)25-9-11-27-12-10-25)24-7-4-14(5-8-24)18(26)15-3-1-2-6-21-15/h1-3,6,13-14,18,26H,4-5,7-12H2,(H2,20,22,23)
• InChIKey: PTZUAXADXBONEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: [1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl](pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.551867
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.35585275
• LogD (pH = 7.4): 1.5625536
• Log P: 1.6649871
• 摩尔折射率: 106.1485 cm^3
• 极化性: 38.93353 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.47
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4