N-methyl-4-(4-methylphenyl)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine

• ChemBase编号: 684106
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(nc(nc1)NC)c1ccc(cc1)C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: CNc1ncc(c(n1)c1ccc(cc1)C)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C23H26N4O/c1-17-6-8-19(9-7-17)22-21(15-25-23(24-2)26-22)20-5-3-4-18(14-20)16-27-10-12-28-13-11-27/h3-9,14-15H,10-13,16H2,1-2H3,(H,24,25,26)
• InChIKey: MBOADHXUYZXTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylphenyl)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(4-methylphenyl)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
• 别名: N-methyl-4-(4-methylphenyl)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.745546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3949068
• LogD (pH = 7.4): 3.8988178
• Log P: 4.1179185
• 摩尔折射率: 115.4209 cm^3
• 极化性: 45.992355 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.45
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5