2-{[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase编号: 633820
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(cc(nc1N)NCC(=O)Nc1c(ccc(c1)C)OC)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CNc1cc(nc(n1)N)N1CCOCC1)C
• InChI: InChI=1S/C18H24N6O3/c1-12-3-4-14(26-2)13(9-12)21-17(25)11-20-15-10-16(23-18(19)22-15)24-5-7-27-8-6-24/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,25)(H3,19,20,22,23)
• InChIKey: ZIZOZQFIDJSVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-{[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: 2-[(2-amino-6-morpholin-4-ylpyrimidin-4-yl)amino]-N-(2-methoxy-5-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.009081
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.40593946
• LogD (pH = 7.4): 1.6016289
• Log P: 1.7188674
• 摩尔折射率: 107.5589 cm^3
• 极化性: 38.08544 Å^3
• 极化表面积: 114.63 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: 3
• Log P: 1.78
• LOG S: -3.44
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 6