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

• ChemBase编号: 411526
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C18H20N6O/c1-12-7-13(2)24(23-12)14(3)8-22-18(25)16-10-20-17(21-11-16)15-5-4-6-19-9-15/h4-7,9-11,14H,8H2,1-3H3,(H,22,25)
• InChIKey: WKAVJJJDOKKPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.073357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0716468
• LogD (pH = 7.4): 1.0826144
• Log P: 1.0827564
• 摩尔折射率: 117.104 cm^3
• 极化性: 36.2096 Å^3
• 极化表面积: 85.59 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: 1.41
• LOG S: -2.86
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5