N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 457113
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H18N6O2/c1-8-7-11(21)18-14(17-8)16-6-5-15-13(22)12-9-3-2-4-10(9)19-20-12/h7H,2-6H2,1H3,(H,15,22)(H,19,20)(H2,16,17,18,21)
• InChIKey: HUCCHIVJFAPIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.101921
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.006699863
• LogD (pH = 7.4): 0.024135005
• Log P: 0.032070044
• 摩尔折射率: 83.0344 cm^3
• 极化性: 29.699234 Å^3
• 极化表面积: 111.27 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: 4
• Log P: -0.87
• LOG S: -1.97
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 5