5-methyl-1-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 767555
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H25N5O3/c1-11(2)14-8-15(21-20-14)13-4-6-22(7-5-13)16(24)10-23-9-12(3)17(25)19-18(23)26/h8-9,11,13H,4-7,10H2,1-3H3,(H,20,21)(H,19,25,26)
• InChIKey: LIAUXLRCOUAHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6738343
• LogD (pH = 7.4): 0.67355764
• Log P: 0.67464125
• 摩尔折射率: 97.1437 cm^3
• 极化性: 36.662933 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4