N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 447845
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1cnc(nc1)c1ccccc1
• Canonical SMILES: COCC(N(C(=O)c1cnc(nc1)c1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C20H20N4O2/c1-24(18(14-26-2)17-10-6-7-11-21-17)20(25)16-12-22-19(23-13-16)15-8-4-3-5-9-15/h3-13,18H,14H2,1-2H3
• InChIKey: HIDUWDXFMXDXQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3413188
• LogD (pH = 7.4): 2.3535802
• Log P: 2.353739
• 摩尔折射率: 109.7275 cm^3
• 极化性: 38.40129 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 1.28
• LOG S: -1.54
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6