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

• ChemBase编号: 619396
• 分子式: C23H33N5O2S2
• 平均质量: 475.67042
• 单一同位素质量: 475.20756732
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)CCc1scnc1C
• InChI: InChI=1S/C23H33N5O2S2/c1-17-14-24-23(31-13-10-27-8-11-30-12-9-27)26-22(17)19-4-3-7-28(15-19)21(29)6-5-20-18(2)25-16-32-20/h14,16,19H,3-13,15H2,1-2H3
• InChIKey: PWYWZRCYMMRFSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.87576
• LogD (pH = 7.4): 2.5891898
• Log P: 2.6129272
• 摩尔折射率: 131.2611 cm^3
• 极化性: 50.27854 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.9
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8