1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 728675
• 分子式: C24H28N4O3S2
• 平均质量: 484.63412
• 单一同位素质量: 484.16028278
• SMILES: c1(c(c2cc(OC)ccc2)cnc(n1)SCCOC)C1CN(C(=O)Cc2ncsc2)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)C(=O)Cc1cscn1)c1cccc(c1)OC
• InChI: InChI=1S/C24H28N4O3S2/c1-30-9-10-33-24-25-13-21(17-5-3-7-20(11-17)31-2)23(27-24)18-6-4-8-28(14-18)22(29)12-19-15-32-16-26-19/h3,5,7,11,13,15-16,18H,4,6,8-10,12,14H2,1-2H3
• InChIKey: RPHWDCBNTWWHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)-2-(1,3-thiazol-4-yl)ethanone
• 别名: 2-[(2-methoxyethyl)thio]-5-(3-methoxyphenyl)-4-[1-(1,3-thiazol-4-ylacetyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4191954
• LogD (pH = 7.4): 3.4194098
• Log P: 3.4194126
• 摩尔折射率: 132.2666 cm^3
• 极化性: 52.03752 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.2
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 7