4-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 535692
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)SCCCC)C)CCC(=O)NCC2
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C19H31N5OS/c1-3-4-11-26-18-21-12-16(13-22-18)14-24-10-9-23(2)19(15-24)6-5-17(25)20-8-7-19/h12-13H,3-11,14-15H2,1-2H3,(H,20,25)
• InChIKey: YKKMZVADTBSLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[2-(butylthio)pyrimidin-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.16295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4477433
• LogD (pH = 7.4): 0.21747966
• Log P: 1.6577373
• 摩尔折射率: 108.6569 cm^3
• 极化性: 42.039318 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.47
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6