(isoquinolin-5-ylmethyl)(methyl)(1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 556735
• 分子式: C15H15N3S
• 平均质量: 269.3647
• 单一同位素质量: 269.0986685
• SMILES: n1c(csc1)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1cscn1
• InChI: InChI=1S/C15H15N3S/c1-18(9-14-10-19-11-17-14)8-13-4-2-3-12-7-16-6-5-15(12)13/h2-7,10-11H,8-9H2,1H3
• InChIKey: FAXATIZOGAPGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl)(1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl)(1,3-thiazol-4-ylmethyl)amine
• 别名: (isoquinolin-5-ylmethyl)methyl(1,3-thiazol-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5151512
• LogD (pH = 7.4): 1.9893212
• Log P: 2.1511848
• 摩尔折射率: 78.1928 cm^3
• 极化性: 31.379623 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.7
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4