2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)-4-[1-(pyrazine-2-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 438680
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: N1(C(=O)c2nccnc2)CC(c2c(c3cc(OC)ccc3)cnc(n2)SCCOC)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)C(=O)c1cnccn1)c1cccc(c1)OC
• InChI: InChI=1S/C24H27N5O3S/c1-31-11-12-33-24-27-14-20(17-5-3-7-19(13-17)32-2)22(28-24)18-6-4-10-29(16-18)23(30)21-15-25-8-9-26-21/h3,5,7-9,13-15,18H,4,6,10-12,16H2,1-2H3
• InChIKey: GEXZDZZOMONMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)-4-[1-(pyrazine-2-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)-4-[1-(pyrazine-2-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 2-[(2-methoxyethyl)thio]-5-(3-methoxyphenyl)-4-[1-(2-pyrazinylcarbonyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3450916
• LogD (pH = 7.4): 2.3451092
• Log P: 2.3451095
• 摩尔折射率: 128.693 cm^3
• 极化性: 50.420048 Å^3
• 极化表面积: 90.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -4.89
• 极化表面积: 90.33 Å^2
• 可自由旋转的化学键: 6