2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylacetamide

• ChemBase编号: 503404
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Cc1nc([nH]c(=O)c1)N)C
• Canonical SMILES: Nc1nc(cc(=O)[nH]1)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C16H22N6O2/c1-22(15(24)8-10-7-14(23)19-16(17)18-10)9-13-11-5-3-2-4-6-12(11)20-21-13/h7H,2-6,8-9H2,1H3,(H,20,21)(H3,17,18,19,23)
• InChIKey: IIHIKQNNBAMTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylacetamide
• IUPAC传统名: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylacetamide
• 别名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.141171
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.16873191
• LogD (pH = 7.4): 0.17908636
• Log P: 0.18625303
• 摩尔折射率: 91.5111 cm^3
• 极化性: 33.55337 Å^3
• 极化表面积: 116.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.26
• 极化表面积: 120.76 Å^2
• 可自由旋转的化学键: 4