3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 400191
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(c(cnc1CNC(=O)Nc1ccc(CN2CCOCC2)cc1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C21H28N4O3/c1-15-12-22-19(16(2)20(15)27-3)13-23-21(26)24-18-6-4-17(5-7-18)14-25-8-10-28-11-9-25/h4-7,12H,8-11,13-14H2,1-3H3,(H2,23,24,26)
• InChIKey: HLOVJQIFJLKOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.527542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.028065361
• LogD (pH = 7.4): 2.1184754
• Log P: 2.2814271
• 摩尔折射率: 110.5907 cm^3
• 极化性: 41.77998 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 1.54
• LOG S: -3.32
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6