(isoquinolin-5-ylmethyl)({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 760329
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(n(c(cn1)CN(Cc1c2c(cncc2)ccc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H26N4O3S/c1-24(13-17-6-3-5-16-11-22-9-8-20(16)17)14-18-12-23-21(29(2,26)27)25(18)15-19-7-4-10-28-19/h3,5-6,8-9,11-12,19H,4,7,10,13-15H2,1-2H3
• InChIKey: QEEIEVFSVKOMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (isoquinolin-5-ylmethyl)({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• 别名: (5-isoquinolinylmethyl)methyl{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5078596
• LogD (pH = 7.4): 1.3502833
• Log P: 1.3792747
• 摩尔折射率: 112.9672 cm^3
• 极化性: 45.47491 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -0.82
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6