4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 432889
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: C(=O)(c1c(nc(nc1)c1sccc1)O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cnc(nc1O)c1cccs1)C)c1ccccn1
• InChI: InChI=1S/C18H18N4O3S/c1-22(14(11-25-2)13-6-3-4-8-19-13)18(24)12-10-20-16(21-17(12)23)15-7-5-9-26-15/h3-10,14H,11H2,1-2H3,(H,20,21,23)
• InChIKey: QMZHXYDHVXZBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.660636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9778714
• LogD (pH = 7.4): 2.9899018
• Log P: 2.9902942
• 摩尔折射率: 108.9118 cm^3
• 极化性: 37.718872 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.07
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6