1,4-dimethyl 2-[(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-1H-pyrazol-4-yl)formamido]butanedioate

• ChemBase编号: 644472
• 分子式: C26H27N5O5
• 平均质量: 489.52308
• 单一同位素质量: 489.20121899
• SMILES: n1(c(c(C(=O)NC(CC(=O)OC)C(=O)OC)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COC(=O)C(NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)CC(=O)OC
• InChI: InChI=1S/C26H27N5O5/c1-35-21(32)12-20(25(34)36-2)29-24(33)19-14-28-31(23(19)16-10-11-16)26-27-13-17-8-5-7-15-6-3-4-9-18(15)22(17)30-26/h3-4,6,9,13-14,16,20H,5,7-8,10-12H2,1-2H3,(H,29,33)
• InChIKey: NWSVRLWFILEMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-[(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-1H-pyrazol-4-yl)formamido]butanedioate
• IUPAC传统名: 1,4-dimethyl 2-[(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}pyrazol-4-yl)formamido]butanedioate
• 别名: dimethyl N-{[5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-1H-pyrazol-4-yl]carbonyl}aspartate

理论计算性质

JChem

• Acid pKa: 13.5133505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.249465
• LogD (pH = 7.4): 3.2494717
• Log P: 3.249472
• 摩尔折射率: 131.1457 cm^3
• 极化性: 50.709373 Å^3
• 极化表面积: 125.3 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: 9
• 质子供体: 1
• Log P: 2.83
• LOG S: -7.02
• 极化表面积: 125.3 Å^2
• 可自由旋转的化学键: 7