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

• ChemBase编号: 317611
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C13H15N5O3/c1-18(6-10-7-3-2-4-8(7)16-17-10)12(20)9-5-11(19)15-13(21)14-9/h5H,2-4,6H2,1H3,(H,16,17)(H2,14,15,19,21)
• InChIKey: DLBLHXMPCGKLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-methyl-2,6-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813578
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.70566696
• LogD (pH = 7.4): -0.7215996
• Log P: -0.70534676
• 摩尔折射率: 75.5807 cm^3
• 极化性: 27.450352 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: -0.75
• LOG S: -1.98
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3