N-(3,5-dimethoxyphenyl)-2-{methyl[1-(pyrimidin-4-yl)ethyl]amino}acetamide

• ChemBase编号: 334700
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N(CC(=O)Nc1cc(cc(c1)OC)OC)(C(c1ncncc1)C)C
• Canonical SMILES: COc1cc(NC(=O)CN(C(c2ccncn2)C)C)cc(c1)OC
• InChI: InChI=1S/C17H22N4O3/c1-12(16-5-6-18-11-19-16)21(2)10-17(22)20-13-7-14(23-3)9-15(8-13)24-4/h5-9,11-12H,10H2,1-4H3,(H,20,22)
• InChIKey: MFQTZPXQOIUASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-2-{methyl[1-(pyrimidin-4-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-2-{methyl[1-(pyrimidin-4-yl)ethyl]amino}acetamide
• 别名: N-(3,5-dimethoxyphenyl)-2-[methyl(1-pyrimidin-4-ylethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 12.831018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90706533
• LogD (pH = 7.4): 1.2320961
• Log P: 1.238311
• 摩尔折射率: 92.525 cm^3
• 极化性: 35.10626 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.45
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7