6-(1-{[1-(propan-2-yl)-2,3-dihydro-1H-indol-5-yl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 746228
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(c2c(cc(CN3CCC(c4cc(=O)[nH]cn4)CC3)cc2)CC1)C(C)C
• Canonical SMILES: CC(N1CCc2c1ccc(c2)CN1CCC(CC1)c1nc[nH]c(=O)c1)C
• InChI: InChI=1S/C21H28N4O/c1-15(2)25-10-7-18-11-16(3-4-20(18)25)13-24-8-5-17(6-9-24)19-12-21(26)23-14-22-19/h3-4,11-12,14-15,17H,5-10,13H2,1-2H3,(H,22,23,26)
• InChIKey: NQRDMDQSIIPQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[1-(propan-2-yl)-2,3-dihydro-1H-indol-5-yl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(1-isopropyl-2,3-dihydroindol-5-yl)methyl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[(1-isopropyl-2,3-dihydro-1H-indol-5-yl)methyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.644564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88399583
• LogD (pH = 7.4): 0.5962941
• Log P: 1.8787556
• 摩尔折射率: 107.717 cm^3
• 极化性: 40.046253 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.82
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4