N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 433203
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H27N5O/c1-15-17-7-4-8-18(17)25-19(24-15)9-11-23-21(27)20(26-12-2-3-13-26)16-6-5-10-22-14-16/h5-6,10,14,20H,2-4,7-9,11-13H2,1H3,(H,23,27)
• InChIKey: ZWGRCOQEKATFAU-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-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.948593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0015255595
• LogD (pH = 7.4): 1.5049487
• Log P: 1.7253774
• 摩尔折射率: 105.0695 cm^3
• 极化性: 40.37053 Å^3
• 极化表面积: 71.01 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: 1.72
• LOG S: -2.03
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6