N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 379173
• 分子式: C15H21ClN6O
• 平均质量: 336.81984
• 单一同位素质量: 336.146537
• SMILES: n1n(c(c(c1C)Cl)C)CCCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H21ClN6O/c1-4-17-15-19-8-12(9-20-15)14(23)18-6-5-7-22-11(3)13(16)10(2)21-22/h8-9H,4-7H2,1-3H3,(H,18,23)(H,17,19,20)
• InChIKey: DVCOLRGCEUQNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.719049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85630304
• LogD (pH = 7.4): 0.8569325
• Log P: 0.85694075
• 摩尔折射率: 103.9896 cm^3
• 极化性: 33.613735 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.13
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7