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

• ChemBase编号: 661633
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)CC(c1ncccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccn1)c1ccccc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C24H26N4O/c1-17-19-10-7-12-22(19)28-23(27-17)13-15-26-24(29)16-20(18-8-3-2-4-9-18)21-11-5-6-14-25-21/h2-6,8-9,11,14,20H,7,10,12-13,15-16H2,1H3,(H,26,29)
• InChIKey: ODULVACNYVZCRG-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)-3-phenyl-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-phenyl-3-(pyridin-2-yl)propanamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-phenyl-3-pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.370951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3927712
• LogD (pH = 7.4): 3.408994
• Log P: 3.409205
• 摩尔折射率: 113.3102 cm^3
• 极化性: 43.650257 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.07
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7