2-[(2-methoxyethyl)sulfanyl]-4-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-5-(3-methoxyphenyl)pyrimidine

• ChemBase编号: 772934
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: c1(c(c2cc(OC)ccc2)cnc(n1)SCCOC)C1CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)Cc1ccc(o1)COC)c1cccc(c1)OC
• InChI: InChI=1S/C26H33N3O4S/c1-30-12-13-34-26-27-15-24(19-6-4-8-21(14-19)32-3)25(28-26)20-7-5-11-29(16-20)17-22-9-10-23(33-22)18-31-2/h4,6,8-10,14-15,20H,5,7,11-13,16-18H2,1-3H3
• InChIKey: GRSTUMCYCOSGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)sulfanyl]-4-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-5-(3-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[(2-methoxyethyl)sulfanyl]-4-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-5-(3-methoxyphenyl)pyrimidine
• 别名: 2-[(2-methoxyethyl)thio]-4-(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)-5-(3-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.281631
• LogD (pH = 7.4): 3.0555727
• Log P: 3.894033
• 摩尔折射率: 136.8852 cm^3
• 极化性: 53.89399 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.91
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 8