N,N-dimethyl-5-({[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 620595
• 分子式: C14H16N8
• 平均质量: 296.33044
• 单一同位素质量: 296.14979255
• SMILES: n1(nnnc1)c1cc(NCc2cnc(nc2)N(C)C)ccc1
• Canonical SMILES: CN(c1ncc(cn1)CNc1cccc(c1)n1cnnn1)C
• InChI: InChI=1S/C14H16N8/c1-21(2)14-16-8-11(9-17-14)7-15-12-4-3-5-13(6-12)22-10-18-19-20-22/h3-6,8-10,15H,7H2,1-2H3
• InChIKey: YRVAXTGHVASMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({[3-(1,2,3,4-tetrazol-1-yl)phenyl]amino}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({[3-(1H-tetrazol-1-yl)phenyl]amino}methyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0643926
• LogD (pH = 7.4): 1.0711541
• Log P: 1.0712409
• 摩尔折射率: 88.8382 cm^3
• 极化性: 31.268932 Å^3
• 极化表面积: 84.65 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: 1.36
• LOG S: -2.52
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5