N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(morpholin-3-yl)acetamide

• ChemBase编号: 346798
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)CC1NCCOC1
• Canonical SMILES: O=C(CC1NCCOC1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C16H24N4O2/c1-11-13-3-2-4-14(13)20-15(19-11)5-6-18-16(21)9-12-10-22-8-7-17-12/h12,17H,2-10H2,1H3,(H,18,21)
• InChIKey: OOEYNPXOYKNLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(morpholin-3-yl)acetamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.428129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0672107
• LogD (pH = 7.4): -0.33808807
• Log P: 0.23446189
• 摩尔折射率: 83.4769 cm^3
• 极化性: 32.388477 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.28
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5