4-(8-methyl-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine

• ChemBase编号: 501389
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1Cc2c(scc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCc3c(C1)ccs3)cccc2C)N1CCOCC1
• InChI: InChI=1S/C21H24N4O2S/c1-15-3-2-6-25-17(14-23-7-4-18-16(13-23)5-12-28-18)19(22-20(15)25)21(26)24-8-10-27-11-9-24/h2-3,5-6,12H,4,7-11,13-14H2,1H3
• InChIKey: UBEGFRUIYBOBBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methyl-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• IUPAC传统名: 4-(8-methyl-3-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• 别名: 5-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7672477
• LogD (pH = 7.4): 2.1314747
• Log P: 2.276954
• 摩尔折射率: 111.8946 cm^3
• 极化性: 41.56051 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.74
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3