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

• ChemBase编号: 747632
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(c(nn(c1C)C)C)C(N(Cc1cnc(nc1)NCc1ccccc1)C)C
• Canonical SMILES: CN(C(c1c(C)nn(c1C)C)C)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C21H28N6/c1-15-20(17(3)27(5)25-15)16(2)26(4)14-19-12-23-21(24-13-19)22-11-18-9-7-6-8-10-18/h6-10,12-13,16H,11,14H2,1-5H3,(H,22,23,24)
• InChIKey: KKDCEMPJBJIZQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79368144
• LogD (pH = 7.4): 2.4235146
• Log P: 2.7670093
• 摩尔折射率: 123.6934 cm^3
• 极化性: 41.69221 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: 2.84
• LOG S: -3.27
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7