7-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 831795
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n12c(nc(cc1=O)CN1CC(CC=C(C)C)(CO)CCC1)sc(c2)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(=O)n2c(n1)sc(c2)C)CC=C(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-14(2)5-7-19(13-23)6-4-8-21(12-19)11-16-9-17(24)22-10-15(3)25-18(22)20-16/h5,9-10,23H,4,6-8,11-13H2,1-3H3
• InChIKey: UJZIZPIIPDCBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 15.061467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8819695
• LogD (pH = 7.4): 2.3555312
• Log P: 2.557615
• 摩尔折射率: 106.6186 cm^3
• 极化性: 39.98684 Å^3
• 极化表面积: 56.14 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.65
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5