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

• ChemBase编号: 743311
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: N1(C(=O)C(N2CCOCC2)C)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCCC(C1)c1nc(ncc1C)SCc1ccccn1
• InChI: InChI=1S/C23H31N5O2S/c1-17-14-25-23(31-16-20-7-3-4-8-24-20)26-21(17)19-6-5-9-28(15-19)22(29)18(2)27-10-12-30-13-11-27/h3-4,7-8,14,18-19H,5-6,9-13,15-16H2,1-2H3
• InChIKey: PXFXBEXFRKJKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-(morpholin-4-yl)propan-1-one
• 别名: 4-[1-methyl-2-(3-{5-methyl-2-[(2-pyridinylmethyl)thio]-4-pyrimidinyl}-1-piperidinyl)-2-oxoethyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8282228
• LogD (pH = 7.4): 2.3761551
• Log P: 2.3896587
• 摩尔折射率: 123.9819 cm^3
• 极化性: 47.986122 Å^3
• 极化表面积: 71.45 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: 1.91
• LOG S: -3.23
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6