2-methyl-8-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 451685
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c12n(c(cc(n1)C(=O)N1CCC3(N=C(NC3=O)C)CC1)C(C)C)ncn2
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H21N7O2/c1-10(2)13-8-12(21-16-18-9-19-24(13)16)14(25)23-6-4-17(5-7-23)15(26)20-11(3)22-17/h8-10H,4-7H2,1-3H3,(H,20,22,26)
• InChIKey: YKDXZCNFZYPCDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.057930466
• LogD (pH = 7.4): -0.055805437
• Log P: -0.05577772
• 摩尔折射率: 106.1793 cm^3
• 极化性: 35.108902 Å^3
• 极化表面积: 104.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.6
• LOG S: -0.89
• 极化表面积: 104.85 Å^2
• 可自由旋转的化学键: 2