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

• ChemBase编号: 631039
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1ccc(CN2Cc3c(scc3)CC2)cc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1ccc(cc1)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C21H21N3OS/c25-21-17-2-1-3-18(17)22-20(23-21)15-6-4-14(5-7-15)12-24-10-8-19-16(13-24)9-11-26-19/h4-7,9,11H,1-3,8,10,12-13H2,(H,22,23,25)
• InChIKey: SHRMNYMMNCEZGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.058969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1471331
• LogD (pH = 7.4): 2.9032695
• Log P: 3.331893
• 摩尔折射率: 106.3834 cm^3
• 极化性: 39.760513 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: 3.35
• LOG S: -4.71
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3