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

• ChemBase编号: 372947
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: n1n(c(c(c1C)Cl)C)CCCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C18H19ClN6O/c1-12-16(19)13(2)25(24-12)8-4-7-21-18(26)15-10-22-17(23-11-15)14-5-3-6-20-9-14/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,21,26)
• InChIKey: NNUQAHCUSINGOP-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-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.099087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3006365
• LogD (pH = 7.4): 1.3093919
• Log P: 1.3095055
• 摩尔折射率: 122.3554 cm^3
• 极化性: 38.127785 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: 2.22
• LOG S: -3.8
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6