2-(dimethylamino)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 327573
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N(CC(c2cc(O)ccc2)O)CC)c(nc(nc1)N(C)C)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)N(C)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H24N4O3/c1-5-22(11-16(24)13-7-6-8-14(23)9-13)17(25)15-10-19-18(21(3)4)20-12(15)2/h6-10,16,23-24H,5,11H2,1-4H3
• InChIKey: IOMCFKRYMYEZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 97.8648 cm^3
• 极化性: 36.161556 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.361599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4122806
• LogD (pH = 7.4): 1.4086059
• Log P: 1.4133087

Provided by Chembridge

• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.23