N-[(4-methyloxan-4-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 678257
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCC1(CCOCC1)C
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NCC1(C)CCOCC1
• InChI: InChI=1S/C12H17N3O4/c1-12(2-4-19-5-3-12)7-14-9(16)8-6-13-11(18)15-10(8)17/h6H,2-5,7H2,1H3,(H,14,16)(H2,13,15,17,18)
• InChIKey: DMTACBZVWRPFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyloxan-4-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-methyloxan-4-yl)methyl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.974772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0516708
• LogD (pH = 7.4): -1.0628052
• Log P: -1.0515268
• 摩尔折射率: 66.4541 cm^3
• 极化性: 25.579098 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.91
• LOG S: -1.68
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 3