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

• ChemBase编号: 555964
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-14-12-15(2)23(19(25)20-14)13-18(24)22-6-4-17(5-7-22)16(3)21-8-10-26-11-9-21/h12,16-17H,4-11,13H2,1-3H3
• InChIKey: LJQJEPYWLVLLEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.227865
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7532358
• LogD (pH = 7.4): -0.97982603
• Log P: -0.1607083
• 摩尔折射率: 101.7337 cm^3
• 极化性: 38.679516 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.13
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4