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

• ChemBase编号: 854130
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-14-17(19(25)21-15(2)20-14)13-18(24)23-7-4-3-5-16(23)6-8-22-9-11-26-12-10-22/h16H,3-13H2,1-2H3,(H,20,21,25)
• InChIKey: DMSPNFZRJIQUHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.220569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9925444
• LogD (pH = 7.4): -0.5622707
• Log P: -0.3764873
• 摩尔折射率: 101.1791 cm^3
• 极化性: 38.679516 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: 0.61
• LOG S: -2.36
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5