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

• ChemBase编号: 438671
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2C[C@@H](CC2)N)cc1
• Canonical SMILES: N[C@@H]1CCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C20H21N5O/c21-17-7-9-25(13-17)12-14-3-5-15(6-4-14)20-23-18(10-19(26)24-20)16-2-1-8-22-11-16/h1-6,8,10-11,17H,7,9,12-13,21H2,(H,23,24,26)/t17-/m1/s1
• InChIKey: IJMIOFAVDHRTCY-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.949844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6090045
• LogD (pH = 7.4): -1.5950348
• Log P: -0.30440912
• 摩尔折射率: 102.6055 cm^3
• 极化性: 38.938812 Å^3
• 极化表面积: 83.61 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: 0.83
• LOG S: -2.44
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4