N-cyclopropyl-1-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 511815
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c12c(N3CCC(N4CC(C(=O)NC5CC5)CCC4)CC3)ncnc1onc2C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc2c1c(C)no2)NC1CC1
• InChI: InChI=1S/C20H28N6O2/c1-13-17-18(21-12-22-20(17)28-24-13)25-9-6-16(7-10-25)26-8-2-3-14(11-26)19(27)23-15-4-5-15/h12,14-16H,2-11H2,1H3,(H,23,27)
• InChIKey: ZVMGSNIFGCMNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.651784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6244733
• LogD (pH = 7.4): -1.3672774
• Log P: 0.7726146
• 摩尔折射率: 107.3873 cm^3
• 极化性: 40.640408 Å^3
• 极化表面积: 87.39 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.4
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4