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

• ChemBase编号: 428711
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2c3c(onc3C)ncn2)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C19H20N6O/c1-11-5-3-7-14-16(11)23-17(22-14)13-6-4-8-25(9-13)18-15-12(2)24-26-19(15)21-10-20-18/h3,5,7,10,13H,4,6,8-9H2,1-2H3,(H,22,23)
• InChIKey: NCQZLZJYZHWLNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.756201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.269036
• LogD (pH = 7.4): 2.9568014
• Log P: 2.9828463
• 摩尔折射率: 99.8128 cm^3
• 极化性: 38.358784 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 2.17
• LOG S: -4.7
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 2