3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[3-(1H-indazol-1-yl)propyl]propanamide

• ChemBase编号: 819092
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C17H19N5O3/c23-15(6-10-21-11-7-16(24)20-17(21)25)18-8-3-9-22-14-5-2-1-4-13(14)12-19-22/h1-2,4-5,7,11-12H,3,6,8-10H2,(H,18,23)(H,20,24,25)
• InChIKey: YXNQPOYKQSYBLT-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-[3-(1H-indazol-1-yl)propyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[3-(indazol-1-yl)propyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[3-(1H-indazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.762031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.191504
• LogD (pH = 7.4): -0.19332838
• Log P: -0.19146688
• 摩尔折射率: 102.5544 cm^3
• 极化性: 35.72225 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.99
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 7