2-methyl-6-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 690742
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N5O/c1-13-20-16(10-19(25)21-13)14-6-5-9-24(11-14)12-18-22-15-7-3-4-8-17(15)23(18)2/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3,(H,20,21,25)
• InChIKey: SNXLPYQJBHJHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3867844
• LogD (pH = 7.4): 2.8985033
• Log P: 3.126798
• 摩尔折射率: 97.5517 cm^3
• 极化性: 38.354107 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: 1.71
• LOG S: -2.11
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3