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

• ChemBase编号: 409715
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)OC)OC)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCCC(C2)c2nc(ncc2C)SCc2cccnc2)ccc1OC
• InChI: InChI=1S/C27H30N4O3S/c1-19-15-29-27(35-18-21-6-4-12-28-16-21)30-26(19)22-7-5-13-31(17-22)25(32)11-9-20-8-10-23(33-2)24(14-20)34-3/h4,6,8-12,14-16,22H,5,7,13,17-18H2,1-3H3/b11-9+
• InChIKey: PDTRFAULHNFOMI-PKNBQFBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.240131
• LogD (pH = 7.4): 4.3169723
• Log P: 4.31807
• 摩尔折射率: 140.7509 cm^3
• 极化性: 53.58656 Å^3
• 极化表面积: 77.44 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: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -6.86
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6