N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]isoquinoline-1-carboxamide

• ChemBase编号: 371982
• 分子式: C16H15N3OS
• 平均质量: 297.3748
• 单一同位素质量: 297.09358312
• SMILES: c1(C(=O)NCCc2c(ncs2)C)c2c(ccn1)cccc2
• Canonical SMILES: O=C(c1nccc2c1cccc2)NCCc1scnc1C
• InChI: InChI=1S/C16H15N3OS/c1-11-14(21-10-19-11)7-9-18-16(20)15-13-5-3-2-4-12(13)6-8-17-15/h2-6,8,10H,7,9H2,1H3,(H,18,20)
• InChIKey: WLBSZUXNYVJEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]isoquinoline-1-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]isoquinoline-1-carboxamide
• 别名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]isoquinoline-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.299851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1405823
• LogD (pH = 7.4): 2.1409488
• Log P: 2.1409535
• 摩尔折射率: 83.0164 cm^3
• 极化性: 32.583416 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 1.71
• LOG S: -2.83
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4