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

• ChemBase编号: 487352
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CSc1[nH]c(=O)cc(n1)C)C
• Canonical SMILES: Cc1nc(SCC(=O)N(Cc2n[nH]c3c2CCCCC3)C)[nH]c(=O)c1
• InChI: InChI=1S/C17H23N5O2S/c1-11-8-15(23)19-17(18-11)25-10-16(24)22(2)9-14-12-6-4-3-5-7-13(12)20-21-14/h8H,3-7,9-10H2,1-2H3,(H,20,21)(H,18,19,23)
• InChIKey: YLPMRJZRHCQZFP-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}-N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6446605
• LogD (pH = 7.4): 1.6263797
• Log P: 1.6450138
• 摩尔折射率: 100.8284 cm^3
• 极化性: 37.329693 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 2.25
• LOG S: -3.76
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5