2-methoxy-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-phenylethan-1-one

• ChemBase编号: 335964
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: N1(C(=O)C(c2ccccc2)OC)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: COC(C(=O)N1CCCC(C1)c1nc(SCc2ccccn2)ncc1C)c1ccccc1
• InChI: InChI=1S/C25H28N4O2S/c1-18-15-27-25(32-17-21-12-6-7-13-26-21)28-22(18)20-11-8-14-29(16-20)24(30)23(31-2)19-9-4-3-5-10-19/h3-7,9-10,12-13,15,20,23H,8,11,14,16-17H2,1-2H3
• InChIKey: LXIGWATWWXQYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-phenylethan-1-one
• IUPAC传统名: 2-methoxy-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-phenylethanone
• 别名: 4-{1-[methoxy(phenyl)acetyl]-3-piperidinyl}-5-methyl-2-[(2-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8864014
• LogD (pH = 7.4): 3.909896
• Log P: 3.9102044
• 摩尔折射率: 127.7958 cm^3
• 极化性: 49.407074 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.65
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6