N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 316974
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H15N5O4/c22-13(17-6-5-10-7-18-16(25)20-14(10)23)8-21-9-19-12-4-2-1-3-11(12)15(21)24/h1-4,7,9H,5-6,8H2,(H,17,22)(H2,18,20,23,25)
• InChIKey: RSEYGGNXGTXVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.012737
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0912894
• LogD (pH = 7.4): -1.091199
• Log P: -1.0901388
• 摩尔折射率: 89.1944 cm^3
• 极化性: 32.49945 Å^3
• 极化表面积: 119.97 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: 5
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.44
• 极化表面积: 129.71 Å^2
• 可自由旋转的化学键: 5