6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 742290
• 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)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C16H21N5O3/c1-10-7-11(2)21(17-10)12-5-6-20(9-12)15(23)13-8-14(22)19(4)16(24)18(13)3/h7-8,12H,5-6,9H2,1-4H3
• InChIKey: XWLCKMFALDLKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63395745
• LogD (pH = 7.4): -0.63122356
• Log P: -0.6311886
• 摩尔折射率: 99.9838 cm^3
• 极化性: 32.928307 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: 0.47
• LOG S: -2.02
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 2