5-ethyl-2-(3-{1-[(3-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 427315
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: n1n(Cc2ncccc2C)ccc1c1cc(c2ncc(cn2)CC)ccc1
• Canonical SMILES: CCc1cnc(nc1)c1cccc(c1)c1ccn(n1)Cc1ncccc1C
• InChI: InChI=1S/C22H21N5/c1-3-17-13-24-22(25-14-17)19-8-4-7-18(12-19)20-9-11-27(26-20)15-21-16(2)6-5-10-23-21/h4-14H,3,15H2,1-2H3
• InChIKey: YXZUYCUXGNIACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(3-{1-[(3-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 5-ethyl-2-(3-{1-[(3-methylpyridin-2-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 5-ethyl-2-(3-{1-[(3-methyl-2-pyridinyl)methyl]-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): 4.7003255
• LogD (pH = 7.4): 4.8535147
• Log P: 4.855894
• 摩尔折射率: 128.4179 cm^3
• 极化性: 42.473854 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.69
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5