4-(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine

• ChemBase编号: 553927
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H18N6O2S/c24-16(14-10-23-5-8-26-17(23)20-14)22-2-1-12-13(9-22)18-11-19-15(12)21-3-6-25-7-4-21/h5,8,10-11H,1-4,6-7,9H2
• InChIKey: QGOSZEOBEPJQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
• 别名: 7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.86656636
• LogD (pH = 7.4): 0.88320124
• Log P: 0.8834176
• 摩尔折射率: 109.8931 cm^3
• 极化性: 35.981407 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.37
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2