2-ethyl-7-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 676873
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1C(c2ncccc2)CCC1
• Canonical SMILES: CCc1nn2c(s1)nc(cc2=O)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19N5OS/c1-2-15-20-22-16(23)10-12(19-17(22)24-15)11-21-9-5-7-14(21)13-6-3-4-8-18-13/h3-4,6,8,10,14H,2,5,7,9,11H2,1H3
• InChIKey: NLAARRMYYMLWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2-ethyl-7-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 2-ethyl-7-{[2-(2-pyridinyl)-1-pyrrolidinyl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9642105
• LogD (pH = 7.4): 2.5274074
• Log P: 2.542407
• 摩尔折射率: 95.4792 cm^3
• 极化性: 36.396954 Å^3
• 极化表面积: 61.16 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.0
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4