6-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 701259
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)oc(cc1)CN1CCCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C19H24N4O3/c24-18-10-16(20-13-21-18)14-4-3-9-23(11-14)19(25)17-6-5-15(26-17)12-22-7-1-2-8-22/h5-6,10,13-14H,1-4,7-9,11-12H2,(H,20,21,24)
• InChIKey: NASMKLGUEUIDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-{1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.72307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8463954
• LogD (pH = 7.4): 0.9031211
• Log P: 1.5230418
• 摩尔折射率: 98.4743 cm^3
• 极化性: 36.95641 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.77
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4