3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 649049
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N5O3/c1-21(17(25)7-11-22-10-6-16(24)20-18(22)26)13-14-4-2-5-15(12-14)23-9-3-8-19-23/h2-6,8-10,12H,7,11,13H2,1H3,(H,20,24,26)
• InChIKey: BEQZHKZCKJBMLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53400165
• LogD (pH = 7.4): 0.53222024
• Log P: 0.53408223
• 摩尔折射率: 96.2399 cm^3
• 极化性: 36.65075 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.93
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 6