2-ethyl-6-methyl-5-(2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 657314
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H32N4O3/c1-4-18-21-14(2)17(20(26)22-18)13-19(25)24-7-5-16(6-8-24)15(3)23-9-11-27-12-10-23/h15-16H,4-13H2,1-3H3,(H,21,22,26)
• InChIKey: SGWBGIPFRUOHCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.225819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.351761
• LogD (pH = 7.4): -0.584256
• Log P: -0.0024088356
• 摩尔折射率: 105.7972 cm^3
• 极化性: 40.51645 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.79
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5