N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 689805
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H19N5O3/c1-20-8-10(14(22)17-15(20)23)13(21)16-7-12-9-5-3-2-4-6-11(9)18-19-12/h8H,2-7H2,1H3,(H,16,21)(H,18,19)(H,17,22,23)
• InChIKey: SFMPCHJGAHLFJA-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}-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.976978
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.14315097
• LogD (pH = 7.4): 0.13218378
• Log P: 0.14340714
• 摩尔折射率: 83.5517 cm^3
• 极化性: 31.09983 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.08
• LOG S: -2.76
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 3