2-[4-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-6-(2-methoxyethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 674931
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1([nH]c(=O)cc(n1)CCOC)c1ccc(CN(CCn2cncc2)C)cc1
• Canonical SMILES: COCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CCn1ccnc1)C
• InChI: InChI=1S/C20H25N5O2/c1-24(10-11-25-9-8-21-15-25)14-16-3-5-17(6-4-16)20-22-18(7-12-27-2)13-19(26)23-20/h3-6,8-9,13,15H,7,10-12,14H2,1-2H3,(H,22,23,26)
• InChIKey: LQAKIONUYSMRCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.182327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0365658
• LogD (pH = 7.4): -0.12366128
• Log P: 0.70192456
• 摩尔折射率: 107.4828 cm^3
• 极化性: 40.079853 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.23
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 9