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

• ChemBase编号: 835831
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)c1cc(CN(C(c2ncccc2)C)C)ccc1
• Canonical SMILES: CC(c1ccccn1)N(Cc1cccc(c1)c1nc2CCCCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C24H28N4O/c1-17(21-12-6-7-14-25-21)28(2)16-18-9-8-10-19(15-18)23-26-22-13-5-3-4-11-20(22)24(29)27-23/h6-10,12,14-15,17H,3-5,11,13,16H2,1-2H3,(H,26,27,29)
• InChIKey: JNNTYILSLMFTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC传统名: 2-[3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• 别名: 2-[3-({methyl[1-(2-pyridinyl)ethyl]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: 9.025857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1424088
• LogD (pH = 7.4): 3.70324
• Log P: 3.8664298
• 摩尔折射率: 117.0903 cm^3
• 极化性: 44.722786 Å^3
• 极化表面积: 57.59 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: 3.35
• LOG S: -3.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5