N-[(1-benzyl-1H-imidazol-2-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 617423
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c2nc(ncc2C)NCc2n(ccn2)Cc2ccccc2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H21N7/c1-15-12-22-20(25-19(15)17-8-9-24-26(17)2)23-13-18-21-10-11-27(18)14-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,22,23,25)
• InChIKey: JBACTEIGLVHEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.85678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2048662
• LogD (pH = 7.4): 2.7075486
• Log P: 2.7229767
• 摩尔折射率: 117.8521 cm^3
• 极化性: 40.572857 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 2.39
• LOG S: -3.86
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6