1,3-dimethyl-6-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 855743
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H25N5O4/c1-18-13(11-14(23)19(2)17(18)26)16(25)22-9-7-20(8-10-22)12-15(24)21-5-3-4-6-21/h11H,3-10,12H2,1-2H3
• InChIKey: KSLJDRXJDPUPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2580557
• LogD (pH = 7.4): -1.7798606
• Log P: -1.768593
• 摩尔折射率: 95.9749 cm^3
• 极化性: 36.07902 Å^3
• 极化表面积: 84.48 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: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.01
• 极化表面积: 87.86 Å^2
• 可自由旋转的化学键: 3