2-(2-{[ethyl(propyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one

• ChemBase编号: 468566
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1([nH]c(=O)c2c(n1)CCCCC2)c1c(CN(CC)CCC)cccc1
• Canonical SMILES: CCCN(Cc1ccccc1c1nc2CCCCCc2c(=O)[nH]1)CC
• InChI: InChI=1S/C21H29N3O/c1-3-14-24(4-2)15-16-10-8-9-11-17(16)20-22-19-13-7-5-6-12-18(19)21(25)23-20/h8-11H,3-7,12-15H2,1-2H3,(H,22,23,25)
• InChIKey: XYJLDHQWYDVTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[ethyl(propyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC传统名: 2-(2-{[ethyl(propyl)amino]methyl}phenyl)-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• 别名: 2-(2-{[ethyl(propyl)amino]methyl}phenyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.791955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70061636
• LogD (pH = 7.4): 2.0235436
• Log P: 3.2002356
• 摩尔折射率: 104.6841 cm^3
• 极化性: 39.713974 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.14
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6