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

• ChemBase编号: 738156
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1([nH]c(=O)cc(n1)CCOC)c1ccc(CN(C(c2ccncc2)C)C)cc1
• Canonical SMILES: COCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C(c1ccncc1)C)C
• InChI: InChI=1S/C22H26N4O2/c1-16(18-8-11-23-12-9-18)26(2)15-17-4-6-19(7-5-17)22-24-20(10-13-28-3)14-21(27)25-22/h4-9,11-12,14,16H,10,13,15H2,1-3H3,(H,24,25,27)
• InChIKey: UMTOSSXYCXGVNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.144867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6841787
• LogD (pH = 7.4): 1.0781814
• Log P: 1.758774
• 摩尔折射率: 112.4168 cm^3
• 极化性: 42.44498 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.5
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8