3-(2,1,3-benzothiadiazol-4-yl)-1-methyl-1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea

• ChemBase编号: 792842
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c12c(NC(=O)N(CC3N(Cc4c(C3)cccc4)C)C)cccc2nsn1
• Canonical SMILES: CN(C(=O)Nc1cccc2c1nsn2)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C19H21N5OS/c1-23-11-14-7-4-3-6-13(14)10-15(23)12-24(2)19(25)20-16-8-5-9-17-18(16)22-26-21-17/h3-9,15H,10-12H2,1-2H3,(H,20,25)
• InChIKey: XCZMAKUXPXRSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,1,3-benzothiadiazol-4-yl)-1-methyl-1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea
• IUPAC传统名: 3-(2,1,3-benzothiadiazol-4-yl)-1-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
• 别名: N'-2,1,3-benzothiadiazol-4-yl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.4451885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0754386
• LogD (pH = 7.4): 2.7959266
• Log P: 3.311165
• 摩尔折射率: 105.485 cm^3
• 极化性: 40.402885 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.13
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3