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

• ChemBase编号: 743413
• 分子式: C21H28N6S
• 平均质量: 396.55222
• 单一同位素质量: 396.20961593
• SMILES: c12c(N3CCC4(c5c([nH]cn5)CCN4CCCC)CC3)ncnc1sc(c2)C
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1ncnc3c1cc(s3)C)nc[nH]2
• InChI: InChI=1S/C21H28N6S/c1-3-4-8-27-9-5-17-18(23-13-22-17)21(27)6-10-26(11-7-21)19-16-12-15(2)28-20(16)25-14-24-19/h12-14H,3-11H2,1-2H3,(H,22,23)
• InChIKey: OUDKBXPXDLIPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-{6-methylthieno[2,3-d]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-{6-methylthieno[2,3-d]pyrimidin-4-yl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-(6-methylthieno[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: 12.9554205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0690595
• LogD (pH = 7.4): 2.6479106
• Log P: 3.6390998
• 摩尔折射率: 115.5206 cm^3
• 极化性: 43.60303 Å^3
• 极化表面积: 60.94 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: 3.41
• LOG S: -4.0
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4