2-methyl-7-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 371423
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n12c(nc(cc1=O)CN1C(CN3CCOCC3)CCCC1)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C18H26N4O2S/c1-14-11-22-17(23)10-15(19-18(22)25-14)12-21-5-3-2-4-16(21)13-20-6-8-24-9-7-20/h10-11,16H,2-9,12-13H2,1H3
• InChIKey: MWQZOJLJEGLPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2-methyl-7-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 2-methyl-7-{[2-(4-morpholinylmethyl)-1-piperidinyl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5891356
• LogD (pH = 7.4): 1.1648486
• Log P: 1.740178
• 摩尔折射率: 103.5364 cm^3
• 极化性: 39.261936 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.21
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4