N,N-dimethyl-3-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 772645
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3c(CC2)cccc3)cc(c1)NCc1c(nc[nH]1)C)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2[nH]cnc2C)cc(c1)S(=O)(=O)N(C)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H27N5O3S/c1-16-22(26-15-25-16)13-24-20-10-19(11-21(12-20)32(30,31)27(2)3)23(29)28-9-8-17-6-4-5-7-18(17)14-28/h4-7,10-12,15,24H,8-9,13-14H2,1-3H3,(H,25,26)
• InChIKey: PGRKTSWRPOLXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethyl-5-{[(5-methyl-3H-imidazol-4-yl)methyl]amino}benzenesulfonamide
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N,N-dimethyl-5-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 14.053088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46066096
• LogD (pH = 7.4): 1.1744252
• Log P: 1.2191353
• 摩尔折射率: 127.0335 cm^3
• 极化性: 47.668842 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -5.41
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5