4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 719033
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: c1(c2c(ncn1)scc2)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc2c1ccs2
• InChI: InChI=1S/C21H29N5OS/c27-21(25-8-1-2-9-25)16-4-3-10-26(14-16)17-5-11-24(12-6-17)19-18-7-13-28-20(18)23-15-22-19/h7,13,15-17H,1-6,8-12,14H2
• InChIKey: XJIXCPSCHWHJTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1230512
• LogD (pH = 7.4): 0.08499099
• Log P: 2.297755
• 摩尔折射率: 113.5927 cm^3
• 极化性: 43.367424 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.1
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3