2-(4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 837443
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CC(CC2)N(C)C)cc1
• Canonical SMILES: CN(C1CCN(C1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1)C
• InChI: InChI=1S/C22H28N6O/c1-26(2)20-9-12-27(16-20)15-17-4-6-18(7-5-17)22-24-19(14-21(29)25-22)8-13-28-11-3-10-23-28/h3-7,10-11,14,20H,8-9,12-13,15-16H2,1-2H3,(H,24,25,29)
• InChIKey: KLBDMJIQOXVSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-(4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.964567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2152188
• LogD (pH = 7.4): -0.7677221
• Log P: 0.5031553
• 摩尔折射率: 128.0769 cm^3
• 极化性: 43.863495 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.07
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 7