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

• ChemBase编号: 491450
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc(cc(n1)C)C)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C17H21N5O/c1-11-9-12(2)19-17(18-11)22(3)8-7-16-20-14-6-5-13(23-4)10-15(14)21-16/h5-6,9-10H,7-8H2,1-4H3,(H,20,21)
• InChIKey: SWFWQAOGNLTZGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.760944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2255816
• LogD (pH = 7.4): 2.20993
• Log P: 2.2625449
• 摩尔折射率: 90.2926 cm^3
• 极化性: 35.077316 Å^3
• 极化表面积: 66.93 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.19
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5