N-(4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenyl)acetamide

• ChemBase编号: 354621
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(c2c(cncc2)ccc1)CN(Cc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H21N3O/c1-15(24)22-19-8-6-16(7-9-19)13-23(2)14-18-5-3-4-17-12-21-11-10-20(17)18/h3-12H,13-14H2,1-2H3,(H,22,24)
• InChIKey: GVJXNZXOYTYNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenyl)acetamide
• 别名: N-(4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60663366
• LogD (pH = 7.4): 1.0802342
• Log P: 2.6486304
• 摩尔折射率: 98.3696 cm^3
• 极化性: 38.529324 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.61
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5