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

• ChemBase编号: 525301
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)c1cc(CN(CCc2c[nH]nc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc2CCCCCc2c(=O)[nH]1)CCc1cn[nH]c1
• InChI: InChI=1S/C22H27N5O/c1-27(11-10-17-13-23-24-14-17)15-16-6-5-7-18(12-16)21-25-20-9-4-2-3-8-19(20)22(28)26-21/h5-7,12-14H,2-4,8-11,15H2,1H3,(H,23,24)(H,25,26,28)
• InChIKey: GXPLQUWEBQCRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC传统名: 2-[3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• 别名: 2-[3-({methyl[2-(1H-pyrazol-4-yl)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: 8.714357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.048750088
• LogD (pH = 7.4): 1.5387721
• Log P: 2.6100745
• 摩尔折射率: 113.7179 cm^3
• 极化性: 42.339344 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6