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

• ChemBase编号: 847510
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)c(s2)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H21N5O2S/c1-11-12(2)26-18-20-9-14(17(25)23(11)18)16(24)22-7-4-5-13(10-22)15-19-6-8-21(15)3/h6,8-9,13H,4-5,7,10H2,1-3H3
• InChIKey: PHDWFRVQVPJYMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56721514
• LogD (pH = 7.4): 1.2188127
• Log P: 1.2495972
• 摩尔折射率: 102.9844 cm^3
• 极化性: 38.28307 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.58
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 2