5-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 768339
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCn1c(=O)nc(cc1C)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCn1c(C)cc(nc1=O)C)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-4-23-15-6-5-13(10-14(15)16(21-23)17(24)25)19-7-8-22-12(3)9-11(2)20-18(22)26/h9,13,19H,4-8,10H2,1-3H3,(H,24,25)
• InChIKey: YJIBUBDHDFNSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]amino}-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0449247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6521606
• LogD (pH = 7.4): -1.6550344
• Log P: -1.6514119
• 摩尔折射率: 110.5116 cm^3
• 极化性: 36.834038 Å^3
• 极化表面积: 99.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.98
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 6