4-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 400622
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1c(nc2c(c1NCc1ccc(S(=O)(=O)N)cc1)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ccc(cc2)S(=O)(=O)N)c2c(n1)CCCC2)C
• InChI: InChI=1S/C17H23N5O2S/c1-22(2)17-20-15-6-4-3-5-14(15)16(21-17)19-11-12-7-9-13(10-8-12)25(18,23)24/h7-10H,3-6,11H2,1-2H3,(H2,18,23,24)(H,19,20,21)
• InChIKey: PHBVXSIEOPESIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)benzenesulfonamide
• 别名: 4-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)benzenesulfonamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.05
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.9920553
• LogD (pH = 7.4): 2.3108354
• Log P: 2.560475
• 摩尔折射率: 101.4331 cm^3
• 极化性: 37.703724 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.217798
• 质子受体: 6