4-{5-[1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1H-imidazol-2-yl]pyrimidin-2-yl}morpholine

• ChemBase编号: 752379
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1c(sc2c1CCC2)CCn1c(c2cnc(nc2)N2CCOCC2)ncc1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)c1nccn1CCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H22N6OS/c1-2-15-16(3-1)27-17(23-15)4-6-24-7-5-20-18(24)14-12-21-19(22-13-14)25-8-10-26-11-9-25/h5,7,12-13H,1-4,6,8-11H2
• InChIKey: FXSRXCIDLALBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1H-imidazol-2-yl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)imidazol-2-yl]pyrimidin-2-yl}morpholine
• 别名: 2-{2-[2-(2-morpholin-4-ylpyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0262175
• LogD (pH = 7.4): 2.444933
• Log P: 2.455527
• 摩尔折射率: 115.3674 cm^3
• 极化性: 39.63782 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.26
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5