4-({[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 596726
• 分子式: C18H21N5O5
• 平均质量: 387.38984
• 单一同位素质量: 387.1542688
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N5O5/c24-15(19-10-14-2-1-7-28-14)11-3-5-13(6-4-11)22-17(26)20-8-12-9-21-18(27)23-16(12)25/h3-6,9,14H,1-2,7-8,10H2,(H,19,24)(H2,20,22,26)(H2,21,23,25,27)
• InChIKey: GQIHPLHAZJRSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-({[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-[({[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.668288
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -0.6279718
• LogD (pH = 7.4): -0.630251
• Log P: -0.6279425
• 摩尔折射率: 100.564 cm^3
• 极化性: 37.305965 Å^3
• 极化表面积: 137.66 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: 5
• 质子供体: 5
• Log P: -0.17
• LOG S: -3.19
• 极化表面积: 145.18 Å^2
• 可自由旋转的化学键: 6