4,6-dimethyl-2-(3-{1-[(3-methylpyridin-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 732094
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: n1n(ccc1c1cc(c2nc(cc(n2)C)C)ccc1)Cc1c(cncc1)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc(c1)c1ccn(n1)Cc1ccncc1C
• InChI: InChI=1S/C22H21N5/c1-15-13-23-9-7-20(15)14-27-10-8-21(26-27)18-5-4-6-19(12-18)22-24-16(2)11-17(3)25-22/h4-13H,14H2,1-3H3
• InChIKey: FEMZDERWZFRYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(3-{1-[(3-methylpyridin-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-(3-{1-[(3-methylpyridin-4-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 4,6-dimethyl-2-(3-{1-[(3-methyl-4-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): 3.779837
• LogD (pH = 7.4): 4.168649
• Log P: 4.178193
• 摩尔折射率: 128.4809 cm^3
• 极化性: 42.38944 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: 3.72
• LOG S: -3.67
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4