5-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 464621
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(nn(c1CCC(C2)N(Cc1cnc(nc1)NC)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cnc(nc1)NC)C)C(=O)O
• InChI: InChI=1S/C18H24N6O2/c1-4-7-24-15-6-5-13(8-14(15)16(22-24)17(25)26)23(3)11-12-9-20-18(19-2)21-10-12/h4,9-10,13H,1,5-8,11H2,2-3H3,(H,25,26)(H,19,20,21)
• InChIKey: JUXDCPMZLIIXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0034914
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0649178
• LogD (pH = 7.4): -1.0803298
• Log P: -1.0645986
• 摩尔折射率: 113.335 cm^3
• 极化性: 37.255116 Å^3
• 极化表面积: 96.17 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: 6
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.71
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7