2,6-dioxo-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 419365
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C17H20N4O3/c22-15-9-14(19-17(24)20-15)16(23)18-10-12-4-3-5-13(8-12)11-21-6-1-2-7-21/h3-5,8-9H,1-2,6-7,10-11H2,(H,18,23)(H2,19,20,22,24)
• InChIKey: WFVQUGNHYLJFLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.403638
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.053027
• LogD (pH = 7.4): -1.6190301
• Log P: -0.5864984
• 摩尔折射率: 90.6898 cm^3
• 极化性: 34.05623 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.04
• LOG S: -2.94
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5