3,6-dimethyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 667403
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c12c(onc2C)nc(cc1C(=O)NCC1CN(C(C)C)CCC1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NCC1CCCN(C1)C(C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-11(2)22-7-5-6-14(10-22)9-19-17(23)15-8-12(3)20-18-16(15)13(4)21-24-18/h8,11,14H,5-7,9-10H2,1-4H3,(H,19,23)
• InChIKey: DPTVEQRFNBZVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[(1-isopropylpiperidin-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-[(1-isopropylpiperidin-3-yl)methyl]-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.975795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2102315
• LogD (pH = 7.4): -0.8469403
• Log P: 1.145862
• 摩尔折射率: 94.1192 cm^3
• 极化性: 36.013832 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.11
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4