2-(2H-1,3-benzodioxol-5-yl)-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 377098
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26N4O3S/c1-17-12-27-25(33-15-19-4-2-8-26-13-19)28-24(17)20-5-3-9-29(14-20)23(30)11-18-6-7-21-22(10-18)32-16-31-21/h2,4,6-8,10,12-13,20H,3,5,9,11,14-16H2,1H3
• InChIKey: CDJZFRHVLYOKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-[1-(1,3-benzodioxol-5-ylacetyl)-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): 3.6536152
• LogD (pH = 7.4): 3.7304559
• Log P: 3.7315538
• 摩尔折射率: 127.8971 cm^3
• 极化性: 49.344624 Å^3
• 极化表面积: 77.44 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: 6
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.44
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6