(2E)-1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 715628
• 分子式: C26H29N3O3S2
• 平均质量: 495.65676
• 单一同位素质量: 495.1650338
• SMILES: c1(c(c2cc(OC)ccc2)cnc(n1)SCCOC)C1CN(C(=O)/C=C/c2sccc2)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)C(=O)/C=C/c1cccs1)c1cccc(c1)OC
• InChI: InChI=1S/C26H29N3O3S2/c1-31-13-15-34-26-27-17-23(19-6-3-8-21(16-19)32-2)25(28-26)20-7-4-12-29(18-20)24(30)11-10-22-9-5-14-33-22/h3,5-6,8-11,14,16-17,20H,4,7,12-13,15,18H2,1-2H3/b11-10+
• InChIKey: AKQNKIALFNNSDJ-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: 2-[(2-methoxyethyl)thio]-5-(3-methoxyphenyl)-4-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8127246
• LogD (pH = 7.4): 4.8127427
• Log P: 4.8127427
• 摩尔折射率: 140.0144 cm^3
• 极化性: 54.588593 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -6.57
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7