2-[2-(azonan-1-ylmethyl)phenyl]-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase编号: 512990
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1([nH]c(=O)c2c(n1)CCC2)c1c(CN2CCCCCCCC2)cccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1ccccc1CN1CCCCCCCC1
• InChI: InChI=1S/C22H29N3O/c26-22-19-12-9-13-20(19)23-21(24-22)18-11-6-5-10-17(18)16-25-14-7-3-1-2-4-8-15-25/h5-6,10-11H,1-4,7-9,12-16H2,(H,23,24,26)
• InChIKey: CIDRRAQVKMUSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(azonan-1-ylmethyl)phenyl]-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC传统名: 2-[2-(azonan-1-ylmethyl)phenyl]-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• 别名: 2-[2-(azonan-1-ylmethyl)phenyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.914519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6948069
• LogD (pH = 7.4): 1.7824557
• Log P: 3.0295417
• 摩尔折射率: 107.4059 cm^3
• 极化性: 40.82384 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.37
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3