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

• ChemBase编号: 601996
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1([nH]c(=O)c2c(n1)CCCCC2)c1c(CN2CCN(CCC2)C)cccc1
• Canonical SMILES: CN1CCCN(CC1)Cc1ccccc1c1nc2CCCCCc2c(=O)[nH]1
• InChI: InChI=1S/C22H30N4O/c1-25-12-7-13-26(15-14-25)16-17-8-5-6-9-18(17)21-23-20-11-4-2-3-10-19(20)22(27)24-21/h5-6,8-9H,2-4,7,10-16H2,1H3,(H,23,24,27)
• InChIKey: NEVKIFIYIJJGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC传统名: 2-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• 别名: 2-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.492679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7167046
• LogD (pH = 7.4): 0.8703575
• Log P: 2.0382242
• 摩尔折射率: 111.5784 cm^3
• 极化性: 42.348038 Å^3
• 极化表面积: 47.94 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3