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

• ChemBase编号: 680520
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-13-19-12-15(18(25)20-13)11-17(24)22-9-5-14(6-10-22)4-8-21-7-2-3-16(21)23/h12,14H,2-11H2,1H3,(H,19,20,25)
• InChIKey: LVQYQYMUACNFOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0409971
• LogD (pH = 7.4): -1.0464573
• Log P: -1.0408779
• 摩尔折射率: 93.7024 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 82.08 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: -0.35
• LOG S: -2.74
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5