ethyl 2-{[5-({[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)pyrimidin-2-yl](methyl)amino}acetate

• ChemBase编号: 558651
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(c(nn(c1C)CC)C)C(NCc1cnc(nc1)N(CC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CNC(c1c(C)nn(c1C)CC)C)C
• InChI: InChI=1S/C19H30N6O2/c1-7-25-15(5)18(14(4)23-25)13(3)20-9-16-10-21-19(22-11-16)24(6)12-17(26)27-8-2/h10-11,13,20H,7-9,12H2,1-6H3
• InChIKey: WXMNVXVQDGHJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[5-({[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)pyrimidin-2-yl](methyl)amino}acetate
• IUPAC传统名: ethyl 2-{[5-({[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]amino}methyl)pyrimidin-2-yl](methyl)amino}acetate
• 别名: ethyl [[5-({[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)pyrimidin-2-yl](methyl)amino]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8228421
• LogD (pH = 7.4): 0.91148037
• Log P: 1.6322471
• 摩尔折射率: 118.3718 cm^3
• 极化性: 40.229614 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.62
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10