3-[(7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine

• ChemBase编号: 577384
• 分子式: C19H19N7OS
• 平均质量: 393.46546
• 单一同位素质量: 393.13717926
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C19H19N7OS/c1-13-17(26-9-10-28-19(26)21-13)18(27)24-6-4-15-22-23-16(25(15)8-7-24)11-14-3-2-5-20-12-14/h2-3,5,9-10,12H,4,6-8,11H2,1H3
• InChIKey: XKRAVEIWZAXLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• IUPAC传统名: 3-[(7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• 别名: 7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26775342
• LogD (pH = 7.4): -0.112281516
• Log P: -0.10977167
• 摩尔折射率: 118.5966 cm^3
• 极化性: 39.263218 Å^3
• 极化表面积: 81.21 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: 1.14
• LOG S: -1.74
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 3