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

• ChemBase编号: 414561
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C16H15N5O3/c1-20(15(23)13-9-14(22)19-16(24)18-13)10-11-3-5-12(6-4-11)21-8-2-7-17-21/h2-9H,10H2,1H3,(H2,18,19,22,24)
• InChIKey: GFFXQSDTPSGUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,6-dioxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-methyl-2,6-dioxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-methyl-2,6-dioxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.813754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22277085
• LogD (pH = 7.4): 0.20679097
• Log P: 0.22303665
• 摩尔折射率: 87.8645 cm^3
• 极化性: 32.979855 Å^3
• 极化表面积: 96.33 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: -0.07
• LOG S: -2.82
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4