4-[(dimethylamino)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}azepan-4-ol

• ChemBase编号: 733800
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-25(2)16-22(27)12-7-14-26(15-13-22)21-18-10-6-11-19(18)23-20(24-21)17-8-4-3-5-9-17/h3-5,8-9,27H,6-7,10-16H2,1-2H3
• InChIKey: NTYICIODXDEPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13850744
• LogD (pH = 7.4): 1.6610563
• Log P: 3.7288303
• 摩尔折射率: 121.6105 cm^3
• 极化性: 42.593597 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.31
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4