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

• ChemBase编号: 322831
• 分子式: C25H25ClN4OS
• 平均质量: 465.0102
• 单一同位素质量: 464.14376012
• SMILES: N1(C(=O)/C=C/c2c(Cl)cccc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCc2ccccn2)ncc1C)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C25H25ClN4OS/c1-18-15-28-25(32-17-21-9-4-5-13-27-21)29-24(18)20-8-6-14-30(16-20)23(31)12-11-19-7-2-3-10-22(19)26/h2-5,7,9-13,15,20H,6,8,14,16-17H2,1H3/b12-11+
• InChIKey: RMLCSZFCSYLKKP-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.087569
• LogD (pH = 7.4): 5.1110644
• Log P: 5.111373
• 摩尔折射率: 132.2055 cm^3
• 极化性: 50.418716 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -8.14
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6