1'-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 496072
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cnc(nc1)SC)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1)SC)nc[nH]2
• InChI: InChI=1S/C19H26N6OS/c1-3-7-25-8-4-15-16(23-13-22-15)19(25)5-9-24(10-6-19)17(26)14-11-20-18(27-2)21-12-14/h11-13H,3-10H2,1-2H3,(H,22,23)
• InChIKey: YSSXKSREKNENBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9925045
• LogD (pH = 7.4): 0.54593664
• Log P: 1.2076778
• 摩尔折射率: 109.4052 cm^3
• 极化性: 41.117393 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.87
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4