6-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 418260
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-12-20-17(9-19(25)21-12)13-4-3-7-24(10-13)11-18-15-8-14(26-2)5-6-16(15)22-23-18/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,22,23)(H,20,21,25)
• InChIKey: WMNWFMXBFQWSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(5-methoxy-1H-indazol-3-yl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.979814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8521775
• LogD (pH = 7.4): 2.4555113
• Log P: 2.763805
• 摩尔折射率: 100.3736 cm^3
• 极化性: 39.095932 Å^3
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.38
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 4