ethyl 2-[methyl(5-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetate

• ChemBase编号: 494868
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(ncc(cn1)CN(Cc1[nH]ncc1)C)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CN(Cc1ccn[nH]1)C)C
• InChI: InChI=1S/C15H22N6O2/c1-4-23-14(22)11-21(3)15-16-7-12(8-17-15)9-20(2)10-13-5-6-18-19-13/h5-8H,4,9-11H2,1-3H3,(H,18,19)
• InChIKey: RLRZVSXRSOCHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl(5-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetate
• IUPAC传统名: ethyl 2-[methyl(5-{[methyl(2H-pyrazol-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetate
• 别名: ethyl [methyl(5-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetate

理论计算性质

JChem

• Acid pKa: 12.998336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3187948
• LogD (pH = 7.4): 0.65752167
• Log P: 0.70730567
• 摩尔折射率: 89.4194 cm^3
• 极化性: 33.119774 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.03
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 9