N-(2,5-dimethylphenyl)-3-({6-methylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanamide

• ChemBase编号: 357318
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C19H21N5O2/c1-12-4-5-14(3)16(8-12)23-17(25)6-7-20-19(26)15-10-22-24-11-13(2)9-21-18(15)24/h4-5,8-11H,6-7H2,1-3H3,(H,20,26)(H,23,25)
• InChIKey: SRCOFGLDRNFHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-({6-methylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-({6-methylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanamide
• 别名: N-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.809762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4168477
• LogD (pH = 7.4): 2.4168496
• Log P: 2.416851
• 摩尔折射率: 111.9336 cm^3
• 极化性: 36.853035 Å^3
• 极化表面积: 88.39 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: 2
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 5