5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 703483
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H22N4O3/c1-4-10-8-17(5-6-18(10)9(2)3)13(20)11-7-15-14(21)16-12(11)19/h7,9-10H,4-6,8H2,1-3H3,(H2,15,16,19,21)
• InChIKey: BRSMVTUDFXFEDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.03677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6759958
• LogD (pH = 7.4): -0.9133165
• Log P: -0.43636796
• 摩尔折射率: 77.8195 cm^3
• 极化性: 30.02296 Å^3
• 极化表面积: 81.75 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: 0.19
• LOG S: -2.82
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3