2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 824776
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c([nH]c(=O)cc1C1CCNCC1)c1ccc(CN2C[C@@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCNCC1
• InChI: InChI=1S/C20H26N4O2/c25-17-7-10-24(13-17)12-14-1-3-16(4-2-14)20-22-18(11-19(26)23-20)15-5-8-21-9-6-15/h1-4,11,15,17,21,25H,5-10,12-13H2,(H,22,23,26)/t17-/m1/s1
• InChIKey: HXFVQCYRDXKIFZ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-(piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-piperidin-4-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.166683
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.709773
• LogD (pH = 7.4): -3.1437058
• Log P: -0.393799
• 摩尔折射率: 103.4667 cm^3
• 极化性: 39.271763 Å^3
• 极化表面积: 76.96 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: 3
• Log P: 0.22
• LOG S: -3.29
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4