N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 603869
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1[nH]c2c(c1CNC(=O)c1cnc(nc1)Nc1ccccc1)CCCCC2
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H22N6O/c27-19(21-13-18-16-9-5-2-6-10-17(16)25-26-18)14-11-22-20(23-12-14)24-15-7-3-1-4-8-15/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,21,27)(H,25,26)(H,22,23,24)
• InChIKey: JXDHNZIQIQUEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.718011
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0136907
• LogD (pH = 7.4): 3.0138056
• Log P: 3.0138092
• 摩尔折射率: 105.0221 cm^3
• 极化性: 38.674057 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.0
• LOG S: -4.41
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5