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

• ChemBase编号: 477918
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1n(Cc2c(c(ccn2)OC)OC)ccc1c1cc(c2ncccn2)ccc1
• Canonical SMILES: COc1c(OC)ccnc1Cn1ccc(n1)c1cccc(c1)c1ncccn1
• InChI: InChI=1S/C21H19N5O2/c1-27-19-7-11-22-18(20(19)28-2)14-26-12-8-17(25-26)15-5-3-6-16(13-15)21-23-9-4-10-24-21/h3-13H,14H2,1-2H3
• InChIKey: DJVAOPDJWIMULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(3,4-dimethoxypyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 2-(3-{1-[(3,4-dimethoxypyridin-2-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 2-(3-{1-[(3,4-dimethoxy-2-pyridinyl)methyl]-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): 2.4060233
• LogD (pH = 7.4): 3.023991
• Log P: 3.0438726
• 摩尔折射率: 126.6609 cm^3
• 极化性: 42.076294 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: 2.74
• LOG S: -4.26
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 6