6-methoxy-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 368920
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(c1cc(ncn1)OC)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C15H17N5O/c1-10-4-5-11-12(6-10)19-13(18-11)8-20(2)14-7-15(21-3)17-9-16-14/h4-7,9H,8H2,1-3H3,(H,18,19)
• InChIKey: SXAUOZHZOHWCIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidin-4-amine
• 别名: 6-methoxy-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.740782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4491813
• LogD (pH = 7.4): 2.7805376
• Log P: 2.7863421
• 摩尔折射率: 82.1324 cm^3
• 极化性: 31.547089 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.03
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4