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

• ChemBase编号: 662964
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H25N5O2/c1-11-14(18(25)20-12(2)19-11)9-17(24)23(3)10-16-13-7-5-4-6-8-15(13)21-22-16/h4-10H2,1-3H3,(H,21,22)(H,19,20,25)
• InChIKey: FRNOTUCTFSXXRM-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-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methylacetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylacetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6241261
• LogD (pH = 7.4): 0.61850727
• Log P: 0.6243212
• 摩尔折射率: 97.3004 cm^3
• 极化性: 36.069565 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 1.57
• LOG S: -3.04
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4