(2E)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-3-(pyridin-2-yl)prop-2-en-1-one

• ChemBase编号: 328258
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: N1(C(=O)/C=C/c2ncccc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)/C=C/c1ccccn1
• InChI: InChI=1S/C24H31N5O2S/c1-19-17-26-24(32-16-13-28-11-14-31-15-12-28)27-23(19)20-5-4-10-29(18-20)22(30)8-7-21-6-2-3-9-25-21/h2-3,6-9,17,20H,4-5,10-16,18H2,1H3/b8-7+
• InChIKey: UIWHNNPFTLKNQE-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-3-(pyridin-2-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-3-(pyridin-2-yl)prop-2-en-1-one
• 别名: 4-{2-[(5-methyl-4-{1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-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): 2.0123425
• LogD (pH = 7.4): 2.762607
• Log P: 2.786837
• 摩尔折射率: 130.0124 cm^3
• 极化性: 49.66021 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -4.49
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7