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

• ChemBase编号: 517372
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H23N5O3/c1-11-8-22(17(25)18-16(11)24)10-15(23)21(2)9-14-12-6-4-3-5-7-13(12)19-20-14/h8H,3-7,9-10H2,1-2H3,(H,19,20)(H,18,24,25)
• InChIKey: MXLIIERYYLCTDS-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-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65324837
• LogD (pH = 7.4): 0.65229887
• Log P: 0.6533739
• 摩尔折射率: 92.8158 cm^3
• 极化性: 34.757008 Å^3
• 极化表面积: 98.4 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: 0.96
• LOG S: -2.54
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4