N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 859171
• 分子式: C24H24N6
• 平均质量: 396.48756
• 单一同位素质量: 396.2062448
• SMILES: n1(c2c(cn1)C(NCc1cnc(nc1)c1cc(ccc1)C)CCC2)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C24H24N6/c1-17-6-4-7-19(12-17)24-27-14-18(15-28-24)13-26-21-8-5-9-22-20(21)16-29-30(22)23-10-2-3-11-25-23/h2-4,6-7,10-12,14-16,21,26H,5,8-9,13H2,1H3
• InChIKey: JIZGXPKQCXMKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6921943
• LogD (pH = 7.4): 3.4460502
• Log P: 4.19741
• 摩尔折射率: 129.7668 cm^3
• 极化性: 45.62842 Å^3
• 极化表面积: 68.52 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: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.53
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5