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

• ChemBase编号: 713389
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H25N5O3/c1-12(2)14-11-15(21-20-14)13-3-7-22(8-4-13)17(25)6-10-23-9-5-16(24)19-18(23)26/h5,9,11-13H,3-4,6-8,10H2,1-2H3,(H,20,21)(H,19,24,26)
• InChIKey: JVCATUCCPAAIEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5152865
• LogD (pH = 7.4): 0.51423216
• Log P: 0.5161035
• 摩尔折射率: 97.486 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.33
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 5