7-methanesulfonyl-4-methyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)azepan-1-yl]quinazoline

• ChemBase编号: 615402
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O2S/c1-18-23-10-9-22(32(2,30)31)16-24(23)27-25(26-18)28-13-5-8-21(12-15-28)29-14-11-19-6-3-4-7-20(19)17-29/h3-4,6-7,9-10,16,21H,5,8,11-15,17H2,1-2H3
• InChIKey: XMQDRMGNZSYBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-4-methyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)azepan-1-yl]quinazoline
• IUPAC传统名: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-1-yl]-7-methanesulfonyl-4-methylquinazoline
• 别名: 2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-azepanyl]-4-methyl-7-(methylsulfonyl)quinazoline

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23983274
• LogD (pH = 7.4): 1.7789351
• Log P: 3.4921017
• 摩尔折射率: 129.7881 cm^3
• 极化性: 51.09957 Å^3
• 极化表面积: 66.4 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: 3.69
• LOG S: -4.75
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2