N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 693876
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(ncc(c1)CN(c1nc(c2cnccc2)ccn1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(c1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C21H20N6O/c1-26(21-23-10-8-20(25-21)17-5-4-9-22-13-17)14-16-12-24-27(15-16)18-6-3-7-19(11-18)28-2/h3-13,15H,14H2,1-2H3
• InChIKey: ANKSOFRNHWEETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2796004
• LogD (pH = 7.4): 3.3042653
• Log P: 3.304589
• 摩尔折射率: 109.1417 cm^3
• 极化性: 42.62632 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.37
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6