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

• ChemBase编号: 654316
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-14-12-15(2)23(19(26)20-14)13-18(25)22-10-4-3-6-16(22)8-11-21-9-5-7-17(21)24/h12,16H,3-11,13H2,1-2H3
• InChIKey: LRIISCQEUFMFOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.19411
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40355518
• LogD (pH = 7.4): -0.40355498
• Log P: -0.40355498
• 摩尔折射率: 99.8345 cm^3
• 极化性: 37.685226 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.04
• LOG S: -3.17
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5