3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(2-methyl-2H-1,2,3-triazol-4-yl)benzamide

• ChemBase编号: 712306
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1c(NC(=O)c2cc(CN(Cc3cnc(nc3)N)C)ccc2)cnn1C
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1cccc(c1)C(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C17H20N8O/c1-24(11-13-7-19-17(18)20-8-13)10-12-4-3-5-14(6-12)16(26)22-15-9-21-25(2)23-15/h3-9H,10-11H2,1-2H3,(H2,18,19,20)(H,22,23,26)
• InChIKey: MDOZEQCYESBTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(2-methyl-2H-1,2,3-triazol-4-yl)benzamide
• IUPAC传统名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(2-methyl-1,2,3-triazol-4-yl)benzamide
• 别名: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.623207
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6553537
• LogD (pH = 7.4): 0.8081123
• Log P: 1.0039676
• 摩尔折射率: 114.203 cm^3
• 极化性: 36.62903 Å^3
• 极化表面积: 114.85 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: 6
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.09
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6