2-[(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)methyl]-1,3-benzothiazole

• ChemBase编号: 554483
• 分子式: C23H28N4OS2
• 平均质量: 440.62462
• 单一同位素质量: 440.17045354
• SMILES: n1c(sc2c1cccc2)CN1CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)Cc1nc2c(s1)cccc2)SCC1CCCO1
• InChI: InChI=1S/C23H28N4OS2/c1-16-12-24-23(29-15-18-7-5-11-28-18)26-22(16)17-6-4-10-27(13-17)14-21-25-19-8-2-3-9-20(19)30-21/h2-3,8-9,12,17-18H,4-7,10-11,13-15H2,1H3
• InChIKey: LYURMNBJTADWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)methyl]-1,3-benzothiazole
• IUPAC传统名: 2-[(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)methyl]-1,3-benzothiazole
• 别名: 2-[(3-{5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]-4-pyrimidinyl}-1-piperidinyl)methyl]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7262297
• LogD (pH = 7.4): 4.3731556
• Log P: 4.740833
• 摩尔折射率: 124.1004 cm^3
• 极化性: 49.210854 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.53
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6