N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 730775
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H20N6O/c1-12-16(13(2)23-22-12)6-8-24(3)18(25)15-10-20-17(21-11-15)14-5-4-7-19-9-14/h4-5,7,9-11H,6,8H2,1-3H3,(H,22,23)
• InChIKey: DGNJTIIJOFUZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0659658
• LogD (pH = 7.4): 1.0775261
• Log P: 1.0776749
• 摩尔折射率: 107.6445 cm^3
• 极化性: 36.208332 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.23
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5