N-{2-[(1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-1H-pyrazol-4-yl)formamido]ethyl}acetamide

• ChemBase编号: 851919
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: n1(c(c(cn1)C(=O)NCCNC(=O)C)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C23H26N6O3/c1-15(30)24-10-11-25-22(31)19-13-27-29(20(19)14-32-2)23-26-12-17-8-5-7-16-6-3-4-9-18(16)21(17)28-23/h3-4,6,9,12-13H,5,7-8,10-11,14H2,1-2H3,(H,24,30)(H,25,31)
• InChIKey: PNLLPSQMSJQYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-1H-pyrazol-4-yl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)pyrazol-4-yl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.020723
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7470566
• LogD (pH = 7.4): 1.7470573
• Log P: 1.7470583
• 摩尔折射率: 121.4887 cm^3
• 极化性: 46.333557 Å^3
• 极化表面积: 111.03 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: 7
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.75
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6