3-{[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}-N-(2-methylphenyl)propanamide

• ChemBase编号: 612741
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(cc(nc1N)NCCC(=O)Nc1c(C)cccc1)N1CCOCC1
• Canonical SMILES: O=C(Nc1ccccc1C)CCNc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c1-13-4-2-3-5-14(13)21-17(25)6-7-20-15-12-16(23-18(19)22-15)24-8-10-26-11-9-24/h2-5,12H,6-11H2,1H3,(H,21,25)(H3,19,20,22,23)
• InChIKey: AFXKDRLXYYPYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}-N-(2-methylphenyl)propanamide
• IUPAC传统名: 3-{[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}-N-(2-methylphenyl)propanamide
• 别名: 3-[(2-amino-6-morpholin-4-ylpyrimidin-4-yl)amino]-N-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.299526
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.74068904
• LogD (pH = 7.4): 1.9758552
• Log P: 2.1135514
• 摩尔折射率: 105.7951 cm^3
• 极化性: 37.381973 Å^3
• 极化表面积: 105.4 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: 4
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.53
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6