methyl 4-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-4-oxobutanoate

• ChemBase编号: 322213
• 分子式: C21H32N4O4S
• 平均质量: 436.56818
• 单一同位素质量: 436.21442652
• SMILES: N1(C(=O)CCC(=O)OC)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C
• InChI: InChI=1S/C21H32N4O4S/c1-16-14-22-21(30-13-10-24-8-11-29-12-9-24)23-20(16)17-4-3-7-25(15-17)18(26)5-6-19(27)28-2/h14,17H,3-13,15H2,1-2H3
• InChIKey: BYUNITNJZXWHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-4-oxobutanoate
• 别名: methyl 4-[3-(5-methyl-2-{[2-(4-morpholinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6453392
• LogD (pH = 7.4): 1.3584398
• Log P: 1.3821733
• 摩尔折射率: 117.8626 cm^3
• 极化性: 45.61802 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.76
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8