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

• ChemBase编号: 775829
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(cnc(n1)NCCN1CCOCC1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCN2CCOCC2)ncc1c1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-17-2-4-19(5-3-17)21-20(18-6-8-23-9-7-18)16-25-22(26-21)24-10-11-27-12-14-28-15-13-27/h2-9,16H,10-15H2,1H3,(H,24,25,26)
• InChIKey: UZITVEZFOFIKSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.333682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9814526
• LogD (pH = 7.4): 2.9353619
• Log P: 2.9774938
• 摩尔折射率: 112.7404 cm^3
• 极化性: 45.05637 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 3.24
• LOG S: -3.69
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6