2-(2-methyl-1,3-thiazol-4-yl)-5-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}pyrimidin-4-ol

• ChemBase编号: 532785
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CC3(CN(CC3)C)CCC2)cn1)O
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C18H23N5O2S/c1-12-20-14(9-26-12)15-19-8-13(16(24)21-15)17(25)23-6-3-4-18(11-23)5-7-22(2)10-18/h8-9H,3-7,10-11H2,1-2H3,(H,19,21,24)
• InChIKey: IIFIKPCAEMXLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-5-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-5-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}pyrimidin-4-ol
• 别名: 5-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.594938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8121162
• LogD (pH = 7.4): 0.87710726
• Log P: 2.2668982
• 摩尔折射率: 111.3583 cm^3
• 极化性: 38.495285 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.52
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2