2-amino-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 668658
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C18H20N6O/c1-12-10-13(2)24(23-12)9-8-20-17(25)15-11-21-18(19)22-16(15)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,20,25)(H2,19,21,22)
• InChIKey: JRZRUQLFYHXXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.524405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5632619
• LogD (pH = 7.4): 1.5674465
• Log P: 1.5675
• 摩尔折射率: 108.8416 cm^3
• 极化性: 37.074142 Å^3
• 极化表面积: 98.72 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: 1.75
• LOG S: -3.15
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5