1,3-dimethyl-6-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 438329
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCC(CC2)c2nccn2C)n(c(=O)n1C)C
• InChI: InChI=1S/C16H21N5O3/c1-18-9-6-17-14(18)11-4-7-21(8-5-11)15(23)12-10-13(22)20(3)16(24)19(12)2/h6,9-11H,4-5,7-8H2,1-3H3
• InChIKey: CPVQZLHBBSEQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3378204
• LogD (pH = 7.4): -0.67456335
• Log P: -0.6419299
• 摩尔折射率: 88.772 cm^3
• 极化性: 33.00834 Å^3
• 极化表面积: 78.75 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: 4
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.62
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 2