N6-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-N4,N4-dimethylpyrimidine-4,6-diamine

• ChemBase编号: 609450
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n1(c2c(CNc3cc(ncn3)N(C)C)cccn2)cnc2c1cccc2
• Canonical SMILES: CN(c1ncnc(c1)NCc1cccnc1n1cnc2c1cccc2)C
• InChI: InChI=1S/C19H19N7/c1-25(2)18-10-17(22-12-23-18)21-11-14-6-5-9-20-19(14)26-13-24-15-7-3-4-8-16(15)26/h3-10,12-13H,11H2,1-2H3,(H,21,22,23)
• InChIKey: FPGYKJJBJMLOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-N4,N4-dimethylpyrimidine-4,6-diamine
• IUPAC传统名: N6-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-N4,N4-dimethylpyrimidine-4,6-diamine
• 别名: N'-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-N,N-dimethylpyrimidine-4,6-diamine

理论计算性质

JChem

• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.802422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4964453
• LogD (pH = 7.4): 2.9182491
• Log P: 3.0886235
• 摩尔折射率: 114.645 cm^3
• 极化性: 38.95541 Å^3

Provided by Chembridge

• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.72