2-amino-6-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 440487
• 分子式: C17H22FN5O3
• 平均质量: 363.3866832
• 单一同位素质量: 363.17066781
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2c(cc(c(c2)OC)OC)F)CC1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cc(=O)[nH]c(n2)N)c(cc1OC)F
• InChI: InChI=1S/C17H22FN5O3/c1-25-13-7-11(12(18)8-14(13)26-2)10-22-3-5-23(6-4-22)15-9-16(24)21-17(19)20-15/h7-9H,3-6,10H2,1-2H3,(H3,19,20,21,24)
• InChIKey: YNODXXKJGFCHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazin-1-yl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-[4-(2-fluoro-4,5-dimethoxybenzyl)piperazin-1-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.054127
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.116577774
• LogD (pH = 7.4): 0.8945865
• Log P: 0.92791826
• 摩尔折射率: 104.9593 cm^3
• 极化性: 35.72277 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.66
• 极化表面积: 96.71 Å^2
• 可自由旋转的化学键: 5