N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 474408
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H23N7/c1-12-5-6-15-17(11-12)24-18(23-15)8-10-22-20-21-9-7-16(25-20)19-13(2)26-27(4)14(19)3/h5-7,9,11H,8,10H2,1-4H3,(H,23,24)(H,21,22,25)
• InChIKey: RNFNPIIEWDROLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(5-methyl-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: 12.70132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9317726
• LogD (pH = 7.4): 2.7799714
• Log P: 2.8274987
• 摩尔折射率: 118.8616 cm^3
• 极化性: 42.034573 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 2.64
• LOG S: -4.09
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 9