(1-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}piperidin-3-yl)methanol

• ChemBase编号: 472432
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1c(cc(nc1N)N1CCC(N2CC(CO)CCC2)CC1)N1CCOCC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C19H32N6O2/c20-19-21-17(12-18(22-19)24-8-10-27-11-9-24)23-6-3-16(4-7-23)25-5-1-2-15(13-25)14-26/h12,15-16,26H,1-11,13-14H2,(H2,20,21,22)
• InChIKey: FBVYYTOWGGVKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-yl}piperidin-3-yl)methanol
• 别名: [1'-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.420479
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.5764549
• LogD (pH = 7.4): -1.2712708
• Log P: 0.933121
• 摩尔折射率: 109.822 cm^3
• 极化性: 40.245686 Å^3
• 极化表面积: 90.98 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: 0.84
• LOG S: -1.65
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4