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

• ChemBase编号: 697606
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C19H20N6O/c1-12-8-23-25(13(2)14-5-6-14)18(12)24-19(26)16-10-21-17(22-11-16)15-4-3-7-20-9-15/h3-4,7-11,13-14H,5-6H2,1-2H3,(H,24,26)
• InChIKey: TVBQTNMPDDQQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.42524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1971564
• LogD (pH = 7.4): 2.205391
• Log P: 2.205501
• 摩尔折射率: 121.0687 cm^3
• 极化性: 37.50849 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: 0.87
• LOG S: -2.48
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5