N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-(morpholin-3-yl)acetamide

• ChemBase编号: 825282
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(c2cc(NC(=O)CC3NCCOC3)ccc2)ccnc1C
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccnc(n1)C)CC1COCCN1
• InChI: InChI=1S/C17H20N4O2/c1-12-18-6-5-16(20-12)13-3-2-4-14(9-13)21-17(22)10-15-11-23-8-7-19-15/h2-6,9,15,19H,7-8,10-11H2,1H3,(H,21,22)
• InChIKey: VXMQDRJWVZIXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-(morpholin-3-yl)acetamide
• 别名: N-[3-(2-methyl-4-pyrimidinyl)phenyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.882665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9322691
• LogD (pH = 7.4): 0.79803103
• Log P: 1.3702097
• 摩尔折射率: 88.5523 cm^3
• 极化性: 34.98903 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.46
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4