2-methyl-4-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

• ChemBase编号: 767908
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: n1n(ccc1c1cc(c2nc(ncc2)C)ccc1)Cc1ccncc1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)c1ccn(n1)Cc1ccncc1
• InChI: InChI=1S/C20H17N5/c1-15-22-11-7-19(23-15)17-3-2-4-18(13-17)20-8-12-25(24-20)14-16-5-9-21-10-6-16/h2-13H,14H2,1H3
• InChIKey: SXDBYQOSXXYJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC传统名: 2-methyl-4-{3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• 别名: 2-methyl-4-{3-[1-(4-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2921917
• LogD (pH = 7.4): 3.4745972
• Log P: 3.4776583
• 摩尔折射率: 108.2342 cm^3
• 极化性: 39.565456 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.65
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4