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

• ChemBase编号: 558610
• 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(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)c(s2)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H21N5O2S/c1-12-13(2)26-18-20-8-15(17(25)23(12)18)16(24)22-6-3-4-14(10-22)9-21-7-5-19-11-21/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3
• InChIKey: HORKOTDYCHHVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-2,3-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2,3-dimethyl-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): 0.48037326
• LogD (pH = 7.4): 0.94458467
• Log P: 1.0129628
• 摩尔折射率: 103.1417 cm^3
• 极化性: 38.36236 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.67
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 3