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

• ChemBase编号: 369139
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: n1(c2c(cn1)C(NCc1cnc(nc1)c1ccc(cc1)OC)CCC2)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C24H24N6O/c1-31-19-10-8-18(9-11-19)24-27-14-17(15-28-24)13-26-21-5-4-6-22-20(21)16-29-30(22)23-7-2-3-12-25-23/h2-3,7-12,14-16,21,26H,4-6,13H2,1H3
• InChIKey: CHGZAFIZHALGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-{[2-(4-methoxyphenyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99417
• LogD (pH = 7.4): 2.748123
• Log P: 3.501519
• 摩尔折射率: 131.1888 cm^3
• 极化性: 46.361263 Å^3
• 极化表面积: 77.75 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: 7
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.82
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5