N-benzyl-5-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 819484
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cnc(nc1)NCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H26N6/c1-15-19(16(2)26(4)24-15)14-25(3)13-18-11-22-20(23-12-18)21-10-17-8-6-5-7-9-17/h5-9,11-12H,10,13-14H2,1-4H3,(H,21,22,23)
• InChIKey: OIAIZDJXIDUBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-({methyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine
• 别名: N-benzyl-5-({methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63404673
• LogD (pH = 7.4): 2.1322863
• Log P: 2.350434
• 摩尔折射率: 119.2746 cm^3
• 极化性: 39.848644 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.87
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7