N-[3-(1H-indazol-1-yl)propyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 738696
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C15H15N5O3/c21-13-8-11(18-15(23)19-13)14(22)16-6-3-7-20-12-5-2-1-4-10(12)9-17-20/h1-2,4-5,8-9H,3,6-7H2,(H,16,22)(H2,18,19,21,23)
• InChIKey: RNRNEBJBUIUXTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.818862
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.50273246
• LogD (pH = 7.4): -0.5185713
• Log P: -0.5025125
• 摩尔折射率: 94.179 cm^3
• 极化性: 32.049698 Å^3
• 极化表面积: 105.12 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: 3
• Log P: 0.25
• LOG S: -3.01
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5