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

• ChemBase编号: 428454
• 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/c2cnccc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)/C=C/c1cccnc1
• InChI: InChI=1S/C24H31N5O2S/c1-19-16-26-24(32-15-12-28-10-13-31-14-11-28)27-23(19)21-5-3-9-29(18-21)22(30)7-6-20-4-2-8-25-17-20/h2,4,6-8,16-17,21H,3,5,9-15,18H2,1H3/b7-6+
• InChIKey: AUMHUMXSISNTHU-VOTSOKGWSA-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-3-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-3-yl)prop-2-en-1-one
• 别名: 4-{2-[(5-methyl-4-{1-[(2E)-3-(3-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): 1.7402487
• LogD (pH = 7.4): 2.5283735
• Log P: 2.553176
• 摩尔折射率: 130.4595 cm^3
• 极化性: 49.657925 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: -4.12
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7