N-(cyclopent-3-en-1-yl)-2-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}morpholin-3-yl)acetamide

• ChemBase编号: 517864
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(CC(=O)NC2CC=CC2)COCC1)Cc1nc(ncc1)C(C)C
• Canonical SMILES: O=C(CC1COCCN1Cc1ccnc(n1)C(C)C)NC1CC=CC1
• InChI: InChI=1S/C19H28N4O2/c1-14(2)19-20-8-7-16(22-19)12-23-9-10-25-13-17(23)11-18(24)21-15-5-3-4-6-15/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,21,24)
• InChIKey: HBAFLGRMUXJFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-2-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}morpholin-3-yl)acetamide
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-2-{4-[(2-isopropylpyrimidin-4-yl)methyl]morpholin-3-yl}acetamide
• 别名: N-3-cyclopenten-1-yl-2-{4-[(2-isopropyl-4-pyrimidinyl)methyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.117277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.488285
• LogD (pH = 7.4): 1.731837
• Log P: 1.7360222
• 摩尔折射率: 98.346 cm^3
• 极化性: 37.812176 Å^3
• 极化表面积: 67.35 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: -0.15
• LOG S: -2.89
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6