2-methyl-6-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 451959
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H25N5O2/c1-11-3-4-15-14(9-11)18(23-22-15)19(26)24-7-5-13(6-8-24)16-10-17(25)21-12(2)20-16/h10-11,13H,3-9H2,1-2H3,(H,22,23)(H,20,21,25)
• InChIKey: PXJIBPXHLJUPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.190122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3591611
• LogD (pH = 7.4): 2.3592048
• Log P: 2.3592749
• 摩尔折射率: 100.0725 cm^3
• 极化性: 36.98408 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.1
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2