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

• ChemBase编号: 651527
• 分子式: C22H24N4O3S2
• 平均质量: 456.58096
• 单一同位素质量: 456.12898265
• SMILES: c1(N2C(C(=O)N3Cc4c(scc4)CC3)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C22H24N4O3S2/c1-14-17-6-5-16(31(2,28)29)12-18(17)24-22(23-14)26-9-3-4-19(26)21(27)25-10-7-20-15(13-25)8-11-30-20/h5-6,8,11-12,19H,3-4,7,9-10,13H2,1-2H3
• InChIKey: CWKVUZCTWDUQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-4-methyl-2-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrrolidin-1-yl)quinazoline
• IUPAC传统名: 7-methanesulfonyl-4-methyl-2-(2-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrrolidin-1-yl)quinazoline
• 别名: 2-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-pyrrolidinyl]-4-methyl-7-(methylsulfonyl)quinazoline

理论计算性质

JChem

• Acid pKa: 18.893913
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.596855
• LogD (pH = 7.4): 2.5969594
• Log P: 2.5969608
• 摩尔折射率: 121.6792 cm^3
• 极化性: 47.674473 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.21
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2