2-[4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenyl]-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one

• ChemBase编号: 760396
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)c1ccc(CN(C(c2occc2)C)C)cc1
• Canonical SMILES: CC(c1ccco1)N(Cc1ccc(cc1)c1nc2CCCCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C23H27N3O2/c1-16(21-9-6-14-28-21)26(2)15-17-10-12-18(13-11-17)22-24-20-8-5-3-4-7-19(20)23(27)25-22/h6,9-14,16H,3-5,7-8,15H2,1-2H3,(H,24,25,27)
• InChIKey: JHZRCKVPHGYWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenyl]-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC传统名: 2-[4-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)phenyl]-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• 别名: 2-(4-{[[1-(2-furyl)ethyl](methyl)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: 9.071461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4530013
• LogD (pH = 7.4): 3.2173195
• Log P: 3.7327306
• 摩尔折射率: 112.0852 cm^3
• 极化性: 42.47094 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.39
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5