1-(2-oxo-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 552114
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H26N4O3/c22-15-7-12-20(17(24)18-15)13-16(23)21-10-2-1-5-14(21)6-11-19-8-3-4-9-19/h7,12,14H,1-6,8-11,13H2,(H,18,22,24)
• InChIKey: FABNQOZJKDHNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-oxo-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(2-oxo-2-{2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.909279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4749718
• LogD (pH = 7.4): -2.113977
• Log P: -0.6528409
• 摩尔折射率: 90.8039 cm^3
• 极化性: 34.804012 Å^3
• 极化表面积: 72.96 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: 0.42
• LOG S: -2.0
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5