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

• ChemBase编号: 670597
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(Nc1ncnc(c1)COC)C(C)C
• Canonical SMILES: COCc1ncnc(c1)NC(c1nc2c([nH]1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C18H23N5O/c1-11(2)17(23-16-8-13(9-24-4)19-10-20-16)18-21-14-6-5-12(3)7-15(14)22-18/h5-8,10-11,17H,9H2,1-4H3,(H,21,22)(H,19,20,23)
• InChIKey: YNZNAMLNJXDGJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.661413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8745022
• LogD (pH = 7.4): 3.123478
• Log P: 3.1277983
• 摩尔折射率: 95.6553 cm^3
• 极化性: 37.087402 Å^3
• 极化表面积: 75.72 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.17
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6