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

• ChemBase编号: 504632
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)NCCc1nc(C)c2c(n1)CCC2)N(C)C
• InChI: InChI=1S/C21H28N4O/c1-14-8-10-16(11-9-14)20(25(3)4)21(26)22-13-12-19-23-15(2)17-6-5-7-18(17)24-19/h8-11,20H,5-7,12-13H2,1-4H3,(H,22,26)
• InChIKey: WNAHBWKICVPGRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.292257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2049595
• LogD (pH = 7.4): 2.7926474
• Log P: 3.083878
• 摩尔折射率: 104.7266 cm^3
• 极化性: 40.08353 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.08
• LOG S: -4.4
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6