N-(4,6-dimethylpyridin-2-yl)-3-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 648632
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(Nc1nc(cc(c1)C)C)c1cc(CN(C(c2ncncc2)C)C)ccc1
• Canonical SMILES: Cc1cc(nc(c1)C)NC(=O)c1cccc(c1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C22H25N5O/c1-15-10-16(2)25-21(11-15)26-22(28)19-7-5-6-18(12-19)13-27(4)17(3)20-8-9-23-14-24-20/h5-12,14,17H,13H2,1-4H3,(H,25,26,28)
• InChIKey: XVGDIYKUDFKPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethylpyridin-2-yl)-3-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(4,6-dimethylpyridin-2-yl)-3-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)benzamide
• 别名: N-(4,6-dimethylpyridin-2-yl)-3-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.13007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4265397
• LogD (pH = 7.4): 3.4286442
• Log P: 3.479303
• 摩尔折射率: 113.1721 cm^3
• 极化性: 42.26358 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.02
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6