6-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 370517
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CC(c2nc(nc(c2)O)C)CCC1)C
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H21N5O3/c1-10-7-14(17-11(2)23-27-18(17)20-10)19(26)24-6-4-5-13(9-24)15-8-16(25)22-12(3)21-15/h7-8,13H,4-6,9H2,1-3H3,(H,21,22,25)
• InChIKey: VIMZILRYBLAXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7952871
• LogD (pH = 7.4): 1.7952893
• Log P: 1.7953001
• 摩尔折射率: 99.495 cm^3
• 极化性: 37.34059 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.45
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 2