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

• ChemBase编号: 859269
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: Cn1nc(c(c1C)c1ccnc(n1)NCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H21N7/c1-12-18(13(2)26(3)25-12)16-8-10-20-19(24-16)21-11-9-17-22-14-6-4-5-7-15(14)23-17/h4-8,10H,9,11H2,1-3H3,(H,22,23)(H,20,21,24)
• InChIKey: SBMCXDQTYFTJDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(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: 12.434298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7022816
• LogD (pH = 7.4): 2.2955115
• Log P: 2.3140774
• 摩尔折射率: 113.8204 cm^3
• 极化性: 40.270477 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: 2.14
• LOG S: -3.56
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5