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

• ChemBase编号: 446945
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n(ncc1)CCCNC(=O)c1cnc(nc1)c1ccncc1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H20N6O/c26-19(16-12-22-18(23-13-16)15-4-8-20-9-5-15)21-7-1-11-25-17(6-10-24-25)14-2-3-14/h4-6,8-10,12-14H,1-3,7,11H2,(H,21,26)
• InChIKey: FKJBTAWEDQHWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.143137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9460223
• LogD (pH = 7.4): 0.9482358
• Log P: 0.94826484
• 摩尔折射率: 120.1525 cm^3
• 极化性: 37.400642 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.78
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7