5-cyclopropanecarbonyl-1'-{thieno[2,3-d]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 674561
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1c3c(ncn1)scc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1ncnc3c1ccs3)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H22N6OS/c27-19(13-1-2-13)26-7-3-15-16(22-11-21-15)20(26)5-8-25(9-6-20)17-14-4-10-28-18(14)24-12-23-17/h4,10-13H,1-3,5-9H2,(H,21,22)
• InChIKey: NSJYFDVVPPFEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{thieno[2,3-d]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-{thieno[2,3-d]pyrimidin-4-yl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-thieno[2,3-d]pyrimidin-4-yl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2098545
• LogD (pH = 7.4): 1.6637881
• Log P: 1.6760306
• 摩尔折射率: 108.2611 cm^3
• 极化性: 40.89977 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.15
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2