1-[(2-methylpyrimidin-5-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 581869
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1cnc(nc1)C
• Canonical SMILES: O=C(C1CCCN1Cc1cnc(nc1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N6O/c1-15-21-12-16(13-22-15)14-25-9-3-7-19(25)20(27)24-17-5-2-6-18(11-17)26-10-4-8-23-26/h2,4-6,8,10-13,19H,3,7,9,14H2,1H3,(H,24,27)
• InChIKey: XGESCXZFXPQMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylpyrimidin-5-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(2-methylpyrimidin-5-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(2-methyl-5-pyrimidinyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.167679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81062794
• LogD (pH = 7.4): 1.9644425
• Log P: 2.0451276
• 摩尔折射率: 105.8993 cm^3
• 极化性: 40.0152 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.87
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5