1,3-dimethyl-6-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 315687
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H24N4O5/c1-18-13(11-14(22)19(2)17(18)25)16(24)20-5-3-12(4-6-20)15(23)21-7-9-26-10-8-21/h11-12H,3-10H2,1-2H3
• InChIKey: CUSWUBQVEYNUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[4-(4-morpholinylcarbonyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6448839
• LogD (pH = 7.4): -1.6448832
• Log P: -1.6448832
• 摩尔折射率: 93.7556 cm^3
• 极化性: 35.291595 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.7
• 极化表面积: 93.85 Å^2
• 可自由旋转的化学键: 2