6-ethyl-2-[3-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 733239
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1([nH]c(=O)cc(n1)CC)c1cc(CN(CCC2(O)CCCC2)C)ccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(CCC1(O)CCCC1)C
• InChI: InChI=1S/C21H29N3O2/c1-3-18-14-19(25)23-20(22-18)17-8-6-7-16(13-17)15-24(2)12-11-21(26)9-4-5-10-21/h6-8,13-14,26H,3-5,9-12,15H2,1-2H3,(H,22,23,25)
• InChIKey: VNVKSVXHBAUWPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.29

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.278243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4043706
• LogD (pH = 7.4): 1.2739873
• Log P: 2.2256355
• 摩尔折射率: 106.3665 cm^3
• 极化性: 40.317585 Å^3
• 极化表面积: 64.93 Å^2