N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 324721
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: n1(nccc1)Cc1c(CNC(=O)c2cnc(nc2)c2ccncc2)cccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H18N6O/c28-21(19-13-23-20(24-14-19)16-6-9-22-10-7-16)25-12-17-4-1-2-5-18(17)15-27-11-3-8-26-27/h1-11,13-14H,12,15H2,(H,25,28)
• InChIKey: ZPTYGJPYNCWIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.104038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.969887
• LogD (pH = 7.4): 1.9719365
• Log P: 1.9719634
• 摩尔折射率: 128.0802 cm^3
• 极化性: 40.349625 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: 1.51
• LOG S: -3.19
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6