2,3-dimethyl-6-[3-(3-methylphenyl)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 723560
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1cnc2n(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C21H23N3O2S/c1-13-6-4-7-16(10-13)17-8-5-9-23(12-17)19(25)18-11-22-21-24(20(18)26)14(2)15(3)27-21/h4,6-7,10-11,17H,5,8-9,12H2,1-3H3
• InChIKey: KDQUAFLTOGMYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[3-(3-methylphenyl)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2,3-dimethyl-6-[3-(3-methylphenyl)piperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 2,3-dimethyl-6-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.458281
• LogD (pH = 7.4): 3.458281
• Log P: 3.458281
• 摩尔折射率: 110.7998 cm^3
• 极化性: 41.441334 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.76
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 2