2-ethyl-6-methyl-5-(2-oxo-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 580455
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-5-17-22-14(4)16(20(27)23-17)11-18(26)24-9-6-7-15(12-24)19-21-8-10-25(19)13(2)3/h8,10,13,15H,5-7,9,11-12H2,1-4H3,(H,22,23,27)
• InChIKey: MJJFXIXLDJACIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-5-(2-oxo-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-5-{2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-ethyl-5-{2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.188358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32590413
• LogD (pH = 7.4): 0.94744927
• Log P: 0.98107487
• 摩尔折射率: 105.1366 cm^3
• 极化性: 39.82538 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 1.5
• LOG S: -3.19
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5