N,1,3-trimethyl-2,6-dioxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 626291
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C16H17N5O3S/c1-19(9-10-7-11(18-17-10)13-5-4-6-25-13)15(23)12-8-14(22)21(3)16(24)20(12)2/h4-8H,9H2,1-3H3,(H,17,18)
• InChIKey: OAMZQSZOUGSYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-2,6-dioxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N,1,3-trimethyl-2,6-dioxo-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrimidine-4-carboxamide
• 别名: N,1,3-trimethyl-2,6-dioxo-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.683786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6189515
• LogD (pH = 7.4): 0.61897653
• Log P: 0.6189791
• 摩尔折射率: 94.5152 cm^3
• 极化性: 36.03018 Å^3
• 极化表面积: 89.61 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: 1
• Log P: 1.1
• LOG S: -2.76
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4