4-(4-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]-5-(pyrimidin-5-yl)pyrimidin-2-amine

• ChemBase编号: 779671
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(cnc(n1)NCCN1CCOCC1)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCN2CCOCC2)ncc1c1cncnc1
• InChI: InChI=1S/C21H24N6O/c1-16-2-4-17(5-3-16)20-19(18-12-22-15-23-13-18)14-25-21(26-20)24-6-7-27-8-10-28-11-9-27/h2-5,12-15H,6-11H2,1H3,(H,24,25,26)
• InChIKey: FCWPDSKCGKSGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]-5-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]-5-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: 4-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-5,5'-bipyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.06093
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3339194
• LogD (pH = 7.4): 2.231591
• Log P: 2.2716558
• 摩尔折射率: 111.5616 cm^3
• 极化性: 44.13916 Å^3
• 极化表面积: 76.06 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: 2.28
• LOG S: -2.88
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 6