1-{1'-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 649511
• 分子式: C18H25N7OS
• 平均质量: 387.5024
• 单一同位素质量: 387.18412946
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc(nc(c1)N)SC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1cc(N)nc(n1)SC)nc[nH]2
• InChI: InChI=1S/C18H25N7OS/c1-3-15(26)25-7-4-12-16(21-11-20-12)18(25)5-8-24(9-6-18)14-10-13(19)22-17(23-14)27-2/h10-11H,3-9H2,1-2H3,(H,20,21)(H2,19,22,23)
• InChIKey: YWYIDWIMDJBHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 2-(methylthio)-6-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.34998
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7551148
• LogD (pH = 7.4): 1.0229504
• Log P: 1.4258182
• 摩尔折射率: 109.9149 cm^3
• 极化性: 40.327927 Å^3
• 极化表面积: 104.03 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: 2
• Log P: 1.62
• LOG S: -3.41
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3