N-methyl-4-(1-phenyl-1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 409881
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(N(Cc2n[nH]c3c2CCCC3)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1cnn(c1)c1ccccc1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H23N7/c1-28(15-21-18-9-5-6-10-20(18)26-27-21)22-23-12-11-19(25-22)16-13-24-29(14-16)17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,26,27)
• InChIKey: CUUSVUADFANQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(1-phenyl-1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(1-phenylpyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidin-2-amine
• 别名: N-methyl-4-(1-phenyl-1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.421106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2804217
• LogD (pH = 7.4): 4.281917
• Log P: 4.281936
• 摩尔折射率: 115.5143 cm^3
• 极化性: 44.299397 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.36
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5