N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 852913
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1cnc(nc1)c1cccnc1)C)CC
• InChI: InChI=1S/C19H22N6O/c1-4-16(5-2)25-17(9-13(3)24-25)23-19(26)15-11-21-18(22-12-15)14-7-6-8-20-10-14/h6-12,16H,4-5H2,1-3H3,(H,23,26)
• InChIKey: YWEKXZWGRQSDAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.152863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4803133
• LogD (pH = 7.4): 2.4890447
• Log P: 2.4891648
• 摩尔折射率: 122.4736 cm^3
• 极化性: 38.23265 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.58
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6