N-[(2-aminopyrimidin-5-yl)methyl]-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 580484
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1cnc(nc1)N
• Canonical SMILES: Nc1ncc(cn1)CNC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H28N6/c1-22(2,3)16-7-9-17(10-8-16)28-20-6-4-5-19(18(20)14-27-28)24-11-15-12-25-21(23)26-13-15/h7-10,12-14,19,24H,4-6,11H2,1-3H3,(H2,23,25,26)
• InChIKey: WTFUNPIUIJDUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• Acid pKa: 16.580727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0083492
• LogD (pH = 7.4): 2.740393
• Log P: 3.5661788
• 摩尔折射率: 114.4702 cm^3
• 极化性: 43.572388 Å^3
• 极化表面积: 81.65 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: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.61
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5