N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 652616
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H23N7O/c1-12-19(13(2)27(3)26-12)16-7-9-21-20(25-16)22-10-8-18-23-15-6-5-14(28-4)11-17(15)24-18/h5-7,9,11H,8,10H2,1-4H3,(H,23,24)(H,21,22,25)
• InChIKey: CKCJVIMMOKPEDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.370163
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3520312
• LogD (pH = 7.4): 2.1213243
• Log P: 2.1564062
• 摩尔折射率: 120.2836 cm^3
• 极化性: 42.76678 Å^3
• 极化表面积: 93.54 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: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 6