2,3-dimethyl-6-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 762075
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)c(s2)C)N1CCCC1c1ccccn1
• InChI: InChI=1S/C18H18N4O2S/c1-11-12(2)25-18-20-10-13(17(24)22(11)18)16(23)21-9-5-7-15(21)14-6-3-4-8-19-14/h3-4,6,8,10,15H,5,7,9H2,1-2H3
• InChIKey: VLVDIISVPLGZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2,3-dimethyl-6-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 2,3-dimethyl-6-{[2-(2-pyridinyl)-1-pyrrolidinyl]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): 1.7874805
• LogD (pH = 7.4): 1.8015604
• Log P: 1.8017431
• 摩尔折射率: 98.2698 cm^3
• 极化性: 36.94899 Å^3
• 极化表面积: 65.87 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: -0.37
• LOG S: -1.48
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 2