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

• ChemBase编号: 835233
• 分子式: C16H23N5O5
• 平均质量: 365.38432
• 单一同位素质量: 365.16991886
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H23N5O5/c1-17-12(11-13(22)18(2)15(17)24)14(23)19-3-5-20(6-4-19)16(25)21-7-9-26-10-8-21/h11H,3-10H2,1-2H3
• InChIKey: DPRLLEWCZXCAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[4-(4-morpholinylcarbonyl)-1-piperazinyl]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): -2.170583
• LogD (pH = 7.4): -2.1705828
• Log P: -2.1705828
• 摩尔折射率: 92.5495 cm^3
• 极化性: 34.632748 Å^3
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.28
• LOG S: -2.08
• 极化表面积: 97.09 Å^2
• 可自由旋转的化学键: 1