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

• ChemBase编号: 681974
• 分子式: C23H24N4OS2
• 平均质量: 436.59286
• 单一同位素质量: 436.13915341
• SMILES: N1(C(=O)/C=C/c2sccc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1ccccn1)/C=C/c1cccs1
• InChI: InChI=1S/C23H24N4OS2/c1-17-14-25-23(30-16-19-7-2-3-11-24-19)26-22(17)18-6-4-12-27(15-18)21(28)10-9-20-8-5-13-29-20/h2-3,5,7-11,13-14,18H,4,6,12,15-16H2,1H3/b10-9+
• InChIKey: BEGYWQYWJCVSHV-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.396406
• LogD (pH = 7.4): 4.4199014
• Log P: 4.42021
• 摩尔折射率: 124.2906 cm^3
• 极化性: 47.20432 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -7.29
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6