6-{1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 637032
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C(=O)(C1CN(CC1)CCOC)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C17H26N4O3/c1-24-9-8-20-5-2-14(11-20)17(23)21-6-3-13(4-7-21)15-10-16(22)19-12-18-15/h10,12-14H,2-9,11H2,1H3,(H,18,19,22)
• InChIKey: PQHAMHJQLYFQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]carbonyl}piperidin-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.749477
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.902018
• LogD (pH = 7.4): -1.347519
• Log P: 0.3365071
• 摩尔折射率: 91.6205 cm^3
• 极化性: 35.083496 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.99
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5