6-(1H-indol-3-yl)-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 762342
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: c1(c2c[nH]c3c2cccc3)nc([nH]c(=O)c1)c1cc(CN2CCSCC2)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cccc(c1)CN1CCSCC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4OS/c28-22-13-21(19-14-24-20-7-2-1-6-18(19)20)25-23(26-22)17-5-3-4-16(12-17)15-27-8-10-29-11-9-27/h1-7,12-14,24H,8-11,15H2,(H,25,26,28)
• InChIKey: ZDYOTEOPKCKHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1H-indol-3-yl)-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1H-indol-3-yl)-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(1H-indol-3-yl)-2-[3-(4-thiomorpholinylmethyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.06633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.74728155
• LogD (pH = 7.4): 2.4743748
• Log P: 2.790328
• 摩尔折射率: 120.6926 cm^3
• 极化性: 46.61494 Å^3
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -5.17
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4