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

• ChemBase编号: 767988
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc(C)nc2c1ccs2)NC1CC1
• InChI: InChI=1S/C21H29N5OS/c1-14-22-19(18-8-12-28-21(18)23-14)25-10-6-17(7-11-25)26-9-2-3-15(13-26)20(27)24-16-4-5-16/h8,12,15-17H,2-7,9-11,13H2,1H3,(H,24,27)
• InChIKey: GTXINIHSUXBSSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6888685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8957875
• LogD (pH = 7.4): 0.5293663
• Log P: 2.714265
• 摩尔折射率: 112.9906 cm^3
• 极化性: 43.28964 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: 1.76
• LOG S: -3.62
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4