6-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 719467
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H22ClN5O/c1-12-21-15(9-18(26)22-12)13-5-4-8-25(10-13)11-16-19-14(20)6-3-7-17(19)24(2)23-16/h3,6-7,9,13H,4-5,8,10-11H2,1-2H3,(H,21,22,26)
• InChIKey: LZGUODDTPJCCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(4-chloro-1-methylindazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.67219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.892116
• LogD (pH = 7.4): 3.3612576
• Log P: 3.559664
• 摩尔折射率: 113.9312 cm^3
• 极化性: 40.219387 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.18
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3