6-(2,5-dimethylfuran-3-yl)-2-(3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 779392
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c2c(oc(c2)C)C)nc([nH]c(=O)c1)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1cc(oc1C)C
• InChI: InChI=1S/C21H23N3O3/c1-13-8-18(14(2)27-13)19-10-20(26)23-21(22-19)16-5-3-4-15(9-16)11-24-7-6-17(25)12-24/h3-5,8-10,17,25H,6-7,11-12H2,1-2H3,(H,22,23,26)/t17-/m0/s1
• InChIKey: PISJPZUUENYKHE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-(3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-2-(3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(2,5-dimethyl-3-furyl)-2-(3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.130412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4192044
• LogD (pH = 7.4): 0.3363959
• Log P: 1.0498984
• 摩尔折射率: 105.9177 cm^3
• 极化性: 39.324818 Å^3
• 极化表面积: 78.07 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: 2
• Log P: 2.0
• LOG S: -3.57
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 4