6-methyl-3-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 335805
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1CC(c2nc(ncc2)SCCN2CCCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C26H32N4O2S/c1-19-6-7-24-22(15-19)25(31)21(18-32-24)17-30-12-4-5-20(16-30)23-8-9-27-26(28-23)33-14-13-29-10-2-3-11-29/h6-9,15,18,20H,2-5,10-14,16-17H2,1H3
• InChIKey: MKFRCSMVYMSVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 6-methyl-3-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}chromen-4-one
• 别名: 6-methyl-3-{[3-(2-{[2-(1-pyrrolidinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17314202
• LogD (pH = 7.4): 2.9226973
• Log P: 4.111657
• 摩尔折射率: 135.5541 cm^3
• 极化性: 51.872574 Å^3
• 极化表面积: 58.56 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: 3.84
• LOG S: -4.39
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7