2-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 356391
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(Sc2c(NC(=O)c3nc(nc(c3)C)N)cccc2)c([nH]nc1C)C
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H18N6OS/c1-9-8-13(21-17(18)19-9)16(24)20-12-6-4-5-7-14(12)25-15-10(2)22-23-11(15)3/h4-8H,1-3H3,(H,20,24)(H,22,23)(H2,18,19,21)
• InChIKey: IOTCGGGGZYGJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-6-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.791499
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3312204
• LogD (pH = 7.4): 2.3325322
• Log P: 2.3325658
• 摩尔折射率: 103.2344 cm^3
• 极化性: 37.04288 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.9
• LOG S: -4.26
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4