2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 722669
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c12=NCCn1c(CC(=O)N1Cc3c(c(N4CCOCC4)ncn3)CC1)cs2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)Cc1csc2=NCCn12
• InChI: InChI=1S/C18H22N6O2S/c25-16(9-13-11-27-18-19-2-4-24(13)18)23-3-1-14-15(10-23)20-12-21-17(14)22-5-7-26-8-6-22/h11-12H,1-10H2
• InChIKey: WYQSUVQWEFRKGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.65229434
• LogD (pH = 7.4): -0.02109944
• Log P: -0.0030408152
• 摩尔折射率: 106.562 cm^3
• 极化性: 39.199974 Å^3
• 极化表面积: 74.16 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: -0.33
• LOG S: -3.06
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3