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

• ChemBase编号: 487502
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c1(c2c(ncn1)scc2)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc2c1ccs2)NC1CC1
• InChI: InChI=1S/C20H27N5OS/c26-19(23-15-3-4-15)14-2-1-8-25(12-14)16-5-9-24(10-6-16)18-17-7-11-27-20(17)22-13-21-18/h7,11,13-16H,1-6,8-10,12H2,(H,23,26)
• InChIKey: JWYAYLKUERHQLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.683604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2785563
• LogD (pH = 7.4): -0.03871825
• Log P: 2.1338458
• 摩尔折射率: 108.3662 cm^3
• 极化性: 41.528027 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.27
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4