6-cyclopentyl-2-[3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 349657
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1cc(CN(CCc2ncccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCCC1)CCc1ccccn1
• InChI: InChI=1S/C24H28N4O/c1-28(14-12-21-11-4-5-13-25-21)17-18-7-6-10-20(15-18)24-26-22(16-23(29)27-24)19-8-2-3-9-19/h4-7,10-11,13,15-16,19H,2-3,8-9,12,14,17H2,1H3,(H,26,27,29)
• InChIKey: VVRJWLBKRBPPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-[3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclopentyl-2-[3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-cyclopentyl-2-(3-{[methyl(2-pyridin-2-ylethyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.260001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5315289
• LogD (pH = 7.4): 2.205632
• Log P: 3.1922116
• 摩尔折射率: 117.4103 cm^3
• 极化性: 44.647457 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7