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

• ChemBase编号: 669388
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1(ncc(c1)CN(Cc1cnc(nc1)NCC)C)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)CN(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C18H22N6/c1-3-19-18-20-9-15(10-21-18)12-23(2)13-16-11-22-24(14-16)17-7-5-4-6-8-17/h4-11,14H,3,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: OWDRUPPCQGKJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-({methyl[(1-phenylpyrazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine
• 别名: N-ethyl-5-({methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7956564
• LogD (pH = 7.4): 2.1628504
• Log P: 2.3097959
• 摩尔折射率: 99.1277 cm^3
• 极化性: 37.0918 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: 2.28
• LOG S: -2.49
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7