ethyl 2-[(5-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetate

• ChemBase编号: 316031
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1cnc(nc1)NCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C18H26N6O2/c1-3-26-17(25)10-21-18-19-8-13(9-20-18)11-24(2)12-16-14-6-4-5-7-15(14)22-23-16/h8-9H,3-7,10-12H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: CEHPKDGDNHIZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetate
• IUPAC传统名: ethyl 2-[(5-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetate
• 别名: ethyl [(5-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetate

理论计算性质

JChem

• Acid pKa: 15.355368
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6636736
• LogD (pH = 7.4): 1.4227296
• Log P: 1.4498585
• 摩尔折射率: 102.2986 cm^3
• 极化性: 37.752922 Å^3
• 极化表面积: 96.03 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: 2
• Log P: 1.59
• LOG S: -2.17
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 9