5,6-dimethyl-2-[2-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 472490
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1([nH]c(=O)c(c(n1)C)C)c1c(CN2CCC(CN3C(=O)CCC3)CC2)cccc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)Cc1ccccc1c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C23H30N4O2/c1-16-17(2)24-22(25-23(16)29)20-7-4-3-6-19(20)15-26-12-9-18(10-13-26)14-27-11-5-8-21(27)28/h3-4,6-7,18H,5,8-15H2,1-2H3,(H,24,25,29)
• InChIKey: BOTVMMZDXOQNKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.220149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2298731
• LogD (pH = 7.4): 0.45249003
• Log P: 1.3832387
• 摩尔折射率: 116.1747 cm^3
• 极化性: 43.85943 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.26
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5