2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 765778
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NCc1c(Oc2c(cccc2C)C)nccc1)N
• Canonical SMILES: O=C(Cc1cc(=O)[nH]c(n1)N)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H21N5O3/c1-12-5-3-6-13(2)18(12)28-19-14(7-4-8-22-19)11-23-16(26)9-15-10-17(27)25-20(21)24-15/h3-8,10H,9,11H2,1-2H3,(H,23,26)(H3,21,24,25,27)
• InChIKey: VGYXDTMEEZFIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.141168
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8038191
• LogD (pH = 7.4): 1.8127738
• Log P: 1.8199196
• 摩尔折射率: 105.8143 cm^3
• 极化性: 39.508495 Å^3
• 极化表面积: 118.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.21
• LOG S: -3.0
• 极化表面积: 122.99 Å^2
• 可自由旋转的化学键: 6