2-[5-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 315801
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ncccc3)CCC2)n2c(nc1C)nccc2
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCCC1c1onc(n1)c1ccccn1)cccn2
• InChI: InChI=1S/C19H17N7O2/c1-12-15(26-11-5-9-21-19(26)22-12)18(27)25-10-4-7-14(25)17-23-16(24-28-17)13-6-2-3-8-20-13/h2-3,5-6,8-9,11,14H,4,7,10H2,1H3
• InChIKey: VIMDPLPNTLWSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-methyl-3-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1459897
• LogD (pH = 7.4): 1.1460638
• Log P: 1.1460648
• 摩尔折射率: 112.8546 cm^3
• 极化性: 37.79133 Å^3
• 极化表面积: 102.31 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: 7
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.55
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 3