2,4-dimethoxy-5-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

• ChemBase编号: 554500
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(c(c2cc(c3nn(cc3)Cc3ccncc3)ccc2)cnc1OC)OC
• Canonical SMILES: COc1nc(OC)ncc1c1cccc(c1)c1ccn(n1)Cc1ccncc1
• InChI: InChI=1S/C21H19N5O2/c1-27-20-18(13-23-21(24-20)28-2)16-4-3-5-17(12-16)19-8-11-26(25-19)14-15-6-9-22-10-7-15/h3-13H,14H2,1-2H3
• InChIKey: RWTNMEABRVJEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-5-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC传统名: 2,4-dimethoxy-5-{3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• 别名: 2,4-dimethoxy-5-{3-[1-(4-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4402525
• LogD (pH = 7.4): 3.619578
• Log P: 3.6225982
• 摩尔折射率: 117.1677 cm^3
• 极化性: 42.773506 Å^3
• 极化表面积: 74.95 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: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.51
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 6