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

• ChemBase编号: 786784
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)c1ccc(CN(Cc2c(nn(c2)C)C)C)cc1
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1ccc(cc1)c1nc2CCCCCc2c(=O)[nH]1
• InChI: InChI=1S/C23H29N5O/c1-16-19(15-28(3)26-16)14-27(2)13-17-9-11-18(12-10-17)22-24-21-8-6-4-5-7-20(21)23(29)25-22/h9-12,15H,4-8,13-14H2,1-3H3,(H,24,25,29)
• InChIKey: LIBBJJUTZSWVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenyl]-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC传统名: 2-[4-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)phenyl]-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• 别名: 2-(4-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](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: 9.042774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84937656
• LogD (pH = 7.4): 2.5689654
• Log P: 2.8729155
• 摩尔折射率: 128.7704 cm^3
• 极化性: 44.09528 Å^3
• 极化表面积: 62.52 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: 2.88
• LOG S: -4.51
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5