2-[(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 610543
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2c(onc2C)ncn1)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N6O/c1-12-17-18(20-11-21-19(17)26-24-12)25-8-4-5-13(10-25)9-16-22-14-6-2-3-7-15(14)23-16/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,22,23)
• InChIKey: CDJSSCSZSNLBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• 别名: 4-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-3-methylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.517334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9109362
• LogD (pH = 7.4): 2.5575979
• Log P: 2.5800726
• 摩尔折射率: 99.4237 cm^3
• 极化性: 38.437267 Å^3
• 极化表面积: 83.73 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: 2.04
• LOG S: -4.59
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3