5-(3-propylmorpholine-4-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 578038
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: c1(C(=O)N2C(COCC2)CCC)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: CCCC1COCCN1C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C12H17N3O4/c1-2-3-8-7-19-5-4-15(8)11(17)9-6-13-12(18)14-10(9)16/h6,8H,2-5,7H2,1H3,(H2,13,14,16,18)
• InChIKey: VPDIXZHRLGVPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-propylmorpholine-4-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(3-propylmorpholine-4-carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(3-propylmorpholin-4-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.97366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46261716
• LogD (pH = 7.4): -0.47377974
• Log P: -0.46247277
• 摩尔折射率: 66.2775 cm^3
• 极化性: 25.579098 Å^3
• 极化表面积: 87.74 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: 2
• Log P: -0.59
• LOG S: -1.96
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 3