6-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 538518
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N2CCC(c3cc(ncn3)O)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C18H21N5O2/c1-11-14(9-19-17(22-11)13-2-3-13)18(25)23-6-4-12(5-7-23)15-8-16(24)21-10-20-15/h8-10,12-13H,2-7H2,1H3,(H,20,21,24)
• InChIKey: FUPGYUGJTRXISA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.471367
• LogD (pH = 7.4): 1.4714434
• Log P: 1.4714646
• 摩尔折射率: 93.5556 cm^3
• 极化性: 34.7855 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.91
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3