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

• ChemBase编号: 726168
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)c1ccc(CN(CC2CCOCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc2CCCCCc2c(=O)[nH]1)CC1CCOCC1
• InChI: InChI=1S/C23H31N3O2/c1-26(16-18-11-13-28-14-12-18)15-17-7-9-19(10-8-17)22-24-21-6-4-2-3-5-20(21)23(27)25-22/h7-10,18H,2-6,11-16H2,1H3,(H,24,25,27)
• InChIKey: BKZXTYZQNYLSDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(oxan-4-ylmethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC传统名: 2-(4-{[methyl(oxan-4-ylmethyl)amino]methyl}phenyl)-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• 别名: 2-(4-{[methyl(tetrahydro-2H-pyran-4-ylmethyl)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: 8.846052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1329365
• LogD (pH = 7.4): 1.1366855
• Log P: 2.345765
• 摩尔折射率: 113.9564 cm^3
• 极化性: 43.345917 Å^3
• 极化表面积: 53.93 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: 3.02
• LOG S: -4.57
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5