4,7-dimethyl-2-(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-1-yl)quinazoline

• ChemBase编号: 578081
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N2Cc3c(scc3)CC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C23H26N4OS/c1-15-5-6-19-16(2)24-23(25-20(19)12-15)27-9-3-4-18(14-27)22(28)26-10-7-21-17(13-26)8-11-29-21/h5-6,8,11-12,18H,3-4,7,9-10,13-14H2,1-2H3
• InChIKey: IYDKLWSKOYCTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7-dimethyl-2-(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-1-yl)quinazoline
• IUPAC传统名: 4,7-dimethyl-2-(3-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-1-yl)quinazoline
• 别名: 2-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-piperidinyl]-4,7-dimethylquinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.240972
• LogD (pH = 7.4): 4.40087
• Log P: 4.4033546
• 摩尔折射率: 117.5738 cm^3
• 极化性: 45.275356 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -6.2
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2