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

• ChemBase编号: 582476
• 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)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)NCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H21N7/c1-15-10-22-20(25-19(15)17-11-24-26(2)14-17)23-12-18-21-8-9-27(18)13-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,23,25)
• InChIKey: RMNHDFCKAPOKCQ-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-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.882562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2866957
• LogD (pH = 7.4): 2.7875707
• Log P: 2.8029754
• 摩尔折射率: 117.9746 cm^3
• 极化性: 40.580387 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: 2.18
• LOG S: -3.68
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6