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

• ChemBase编号: 391423
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)c1cc(CN(Cc2nccnc2)C)ccc1
• Canonical SMILES: CN(Cc1nccnc1)Cc1cccc(c1)c1nc2CCCCCc2c(=O)[nH]1
• InChI: InChI=1S/C22H25N5O/c1-27(15-18-13-23-10-11-24-18)14-16-6-5-7-17(12-16)21-25-20-9-4-2-3-8-19(20)22(28)26-21/h5-7,10-13H,2-4,8-9,14-15H2,1H3,(H,25,26,28)
• InChIKey: GUCPSJLEGUBTNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC传统名: 2-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• 别名: 2-(3-{[methyl(2-pyrazinylmethyl)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: 9.018016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1221633
• LogD (pH = 7.4): 2.1368527
• Log P: 2.2026443
• 摩尔折射率: 110.4395 cm^3
• 极化性: 41.972416 Å^3
• 极化表面积: 70.48 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.72
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5