3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide

• ChemBase编号: 750911
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C17H22N6O3/c24-15(4-9-23-10-5-16(25)21-17(23)26)18-6-3-13-11-14(20-12-19-13)22-7-1-2-8-22/h5,10-12H,1-4,6-9H2,(H,18,24)(H,21,25,26)
• InChIKey: LGWWRANIKWEXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.762033
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33710763
• LogD (pH = 7.4): -0.27488315
• Log P: -0.2721392
• 摩尔折射率: 96.1061 cm^3
• 极化性: 35.62698 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.53
• LOG S: -1.82
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 7