6-(furan-3-yl)-2-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 609470
• 分子式: C22H19N3O2S
• 平均质量: 389.47016
• 单一同位素质量: 389.11979786
• SMILES: n1c(cc(=O)[nH]c1c1ccc(CN2Cc3c(scc3)CC2)cc1)c1cocc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccoc1)c1ccc(cc1)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C22H19N3O2S/c26-21-11-19(18-6-9-27-14-18)23-22(24-21)16-3-1-15(2-4-16)12-25-8-5-20-17(13-25)7-10-28-20/h1-4,6-7,9-11,14H,5,8,12-13H2,(H,23,24,26)
• InChIKey: INYWECSBEOLVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(furan-3-yl)-2-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(furan-3-yl)-2-(4-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3H-pyrimidin-4-one
• 别名: 2-[4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)phenyl]-6-(3-furyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9297518
• LogD (pH = 7.4): 2.6862469
• Log P: 3.1229336
• 摩尔折射率: 111.6819 cm^3
• 极化性: 41.491688 Å^3
• 极化表面积: 57.84 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.13
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4