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

• ChemBase编号: 722149
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1[nH]c(=O)cc(n1)C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1nc(C)cc(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-3-6-22-13-5-4-11(8-12(13)16(21-22)17(24)25)18-9-14-19-10(2)7-15(23)20-14/h3,7,11,18H,1,4-6,8-9H2,2H3,(H,24,25)(H,19,20,23)
• InChIKey: IRLXDGBYUQMJLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0465589
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7470675
• LogD (pH = 7.4): -1.8395653
• Log P: -1.7490982
• 摩尔折射率: 105.2333 cm^3
• 极化性: 34.83134 Å^3
• 极化表面积: 108.61 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: 3
• Log P: 0.24
• LOG S: -3.22
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 6