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

• ChemBase编号: 455452
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: n1c(ncc(c1C1CN(C(=O)/C=C/c2sccc2)CCC1)C)c1cnccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)c1cccnc1)/C=C/c1cccs1
• InChI: InChI=1S/C22H22N4OS/c1-16-13-24-22(17-5-2-10-23-14-17)25-21(16)18-6-3-11-26(15-18)20(27)9-8-19-7-4-12-28-19/h2,4-5,7-10,12-14,18H,3,6,11,15H2,1H3/b9-8+
• InChIKey: UMFAPFYYZDHZQH-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{3-[5-methyl-2-(pyridin-3-yl)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-3-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: 5-methyl-2-(3-pyridinyl)-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): 4.0869813
• LogD (pH = 7.4): 4.0957937
• Log P: 4.0959077
• 摩尔折射率: 122.7588 cm^3
• 极化性: 42.97237 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -5.74
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4