2-(3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase编号: 602730
• 分子式: C22H23N3OS
• 平均质量: 377.50252
• 单一同位素质量: 377.15618337
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1cc(CN2Cc3c(scc3)CC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCCC2)c1cccc(c1)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C22H23N3OS/c26-22-18-6-1-2-7-19(18)23-21(24-22)16-5-3-4-15(12-16)13-25-10-8-20-17(14-25)9-11-27-20/h3-5,9,11-12H,1-2,6-8,10,13-14H2,(H,23,24,26)
• InChIKey: GMEWAPGMIHVUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC传统名: 2-(3-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• 别名: 2-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)phenyl]-5,6,7,8-tetrahydro-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.045067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7463717
• LogD (pH = 7.4): 3.4776113
• Log P: 3.7997086
• 摩尔折射率: 110.9844 cm^3
• 极化性: 41.60264 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.29
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3