6-{1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 356360
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(ncc(C(=O)N2CCC(c3cc(ncn3)O)CC2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C18H22N6O3/c25-16-9-15(21-12-22-16)13-1-3-23(4-2-13)17(26)14-10-19-18(20-11-14)24-5-7-27-8-6-24/h9-13H,1-8H2,(H,21,22,25)
• InChIKey: HXLCKLVQWOTPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-{1-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.68445885
• LogD (pH = 7.4): 0.68449056
• Log P: 0.6845115
• 摩尔折射率: 100.3896 cm^3
• 极化性: 36.8193 Å^3
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.92
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 3