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

• ChemBase编号: 649053
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H21N5O2S/c25-17(15-10-21-19-24(18(15)26)8-9-27-19)23-6-1-2-14(12-23)16-20-5-7-22(16)11-13-3-4-13/h5,7-10,13-14H,1-4,6,11-12H2
• InChIKey: POXLKRUGSXDNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}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): 0.8826868
• LogD (pH = 7.4): 1.5205407
• Log P: 1.549324
• 摩尔折射率: 103.3816 cm^3
• 极化性: 39.396725 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.03
• LOG S: -2.43
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4